1,8a-dihydroquinoline-2-carboxylic acid;3,4-dihydro-2H-pyrrole-2-carboxylic acid;1,3-diphenylpropane-1,3-dione;1,1,1,5,5,5-hexafluoropentane-2,4-dione;2-(methyliminomethyl)phenol;pentane-2,4-dione;2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;2,2,6,6-tetramethylheptane-3,5-dione

C74H80F6N6O16 — CID 159523205

IUPAC1,8a-dihydroquinoline-2-carboxylic acid;3,4-dihydro-2H-pyrrole-2-carboxylic acid;1,3-diphenylpropane-1,3-dione;1,1,1,5,5,5-hexafluoropentane-2,4-dione;2-(methyliminomethyl)phenol;pentane-2,4-dione;2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;2,2,6,6-tetramethylheptane-3,5-dione
SMILESC/N=C/c1ccccc1O.CC(=O)CC(C)=O.CC(C)(C)C(=O)CC(=O)C(C)(C)C.O=C(CC(=O)C(F)(F)F)C(F)(F)F.O=C(CC(=O)c1ccccc1)c1ccccc1.O=C(O)C1=CC=C2C=CC=CC2N1.O=C(O)C1CCC=N1.O=C(O)c1ccccn1.Oc1ccccc1-n1cccn1
InChIInChI=1S/C15H12O2.C11H20O2.C10H9NO2.C9H8N2O.C8H9NO.C6H5NO2.C5H2F6O2.C5H7NO2.C5H8O2/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;1-10(2,3)8(12)7-9(13)11(4,5)6;12-10(13)9-6-5-7-3-1-2-4-8(7)11-9;12-9-5-2-1-4-8(9)11-7-3-6-10-11;1-9-6-7-4-2-3-5-8(7)10;8-6(9)5-3-1-2-4-7-5;6-4(7,8)2(12)1-3(13)5(9,10)11;7-5(8)4-2-1-3-6-4;1-4(6)3-5(2)7/h1-10H,11H2;7H2,1-6H3;1-6,8,11H,(H,12,13);1-7,12H;2-6,10H,1H3;1-4H,(H,8,9);1H2;3-4H,1-2H2,(H,7,8);3H2,1-2H3/b;;;;9-6+;;;;
InChIKeyMCBJUCIEJPZAKS-DZOMUUACSA-N
MW1423.47 g/mol
LogP13.02
Rot. Bonds15

About 1,8a-dihydroquinoline-2-carboxylic acid;3,4-dihydro-2H-pyrrole-2-carboxylic acid;1,3-diphenylpropane-1,3-dione;1,1,1,5,5,5-hexafluoropentane-2,4-dione;2-(methyliminomethyl)phenol;pentane-2,4-dione;2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;2,2,6,6-tetramethylheptane-3,5-dione

1,8a-dihydroquinoline-2-carboxylic acid;3,4-dihydro-2H-pyrrole-2-carboxylic acid;1,3-diphenylpropane-1,3-dione;1,1,1,5,5,5-hexafluoropentane-2,4-dione;2-(methyliminomethyl)phenol;pentane-2,4-dione;2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;2,2,6,6-tetramethylheptane-3,5-dione (PubChem CID 159523205) has the molecular formula C74H80F6N6O16 and a molecular weight of 1423.47 g/mol. Its IUPAC name is 1,8a-dihydroquinoline-2-carboxylic acid;3,4-dihydro-2H-pyrrole-2-carboxylic acid;1,3-diphenylpropane-1,3-dione;1,1,1,5,5,5-hexafluoropentane-2,4-dione;2-(methyliminomethyl)phenol;pentane-2,4-dione;2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;2,2,6,6-tetramethylheptane-3,5-dione.

Molecular Properties

Compound Name1,8a-dihydroquinoline-2-carboxylic acid;3,4-dihydro-2H-pyrrole-2-carboxylic acid;1,3-diphenylpropane-1,3-dione;1,1,1,5,5,5-hexafluoropentane-2,4-dione;2-(methyliminomethyl)phenol;pentane-2,4-dione;2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;2,2,6,6-tetramethylheptane-3,5-dione
PubChem CID159523205
Molecular FormulaC74H80F6N6O16
Molecular Weight1423.47 g/mol
Exact Mass1422.55
IUPAC Name1,8a-dihydroquinoline-2-carboxylic acid;3,4-dihydro-2H-pyrrole-2-carboxylic acid;1,3-diphenylpropane-1,3-dione;1,1,1,5,5,5-hexafluoropentane-2,4-dione;2-(methyliminomethyl)phenol;pentane-2,4-dione;2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;2,2,6,6-tetramethylheptane-3,5-dione
SMILESC/N=C/c1ccccc1O.CC(=O)CC(C)=O.CC(C)(C)C(=O)CC(=O)C(C)(C)C.O=C(CC(=O)C(F)(F)F)C(F)(F)F.O=C(CC(=O)c1ccccc1)c1ccccc1.O=C(O)C1=CC=C2C=CC=CC2N1.O=C(O)C1CCC=N1.O=C(O)c1ccccn1.Oc1ccccc1-n1cccn1
InChIInChI=1S/C15H12O2.C11H20O2.C10H9NO2.C9H8N2O.C8H9NO.C6H5NO2.C5H2F6O2.C5H7NO2.C5H8O2/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;1-10(2,3)8(12)7-9(13)11(4,5)6;12-10(13)9-6-5-7-3-1-2-4-8(7)11-9;12-9-5-2-1-4-8(9)11-7-3-6-10-11;1-9-6-7-4-2-3-5-8(7)10;8-6(9)5-3-1-2-4-7-5;6-4(7,8)2(12)1-3(13)5(9,10)11;7-5(8)4-2-1-3-6-4;1-4(6)3-5(2)7/h1-10H,11H2;7H2,1-6H3;1-6,8,11H,(H,12,13);1-7,12H;2-6,10H,1H3;1-4H,(H,8,9);1H2;3-4H,1-2H2,(H,7,8);3H2,1-2H3/b;;;;9-6+;;;;
InChIKeyMCBJUCIEJPZAKS-DZOMUUACSA-N
XLogP13.02
TPSA356.38 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms102
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001423.47
LogP ≤ 513.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1,8a-dihydroquinoline-2-carboxylic acid;3,4-dihydro-2H-pyrrole-2-carboxylic acid;1,3-diphenylpropane-1,3-dione;1,1,1,5,5,5-hexafluoropentane-2,4-dione;2-(methyliminomethyl)phenol;pentane-2,4-dione;2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;2,2,6,6-tetramethylheptane-3,5-dione with MolForge

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Related Compounds

1,5-dimethylpyrazole-3-carboxylic acid;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;(Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one;4-hydroxypent-3-en-2-one;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2-(methyliminomethyl)phenol;N-[(Z)-4-phenyliminopent-2-en-2-yl]aniline;2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;(2S)-pyrrolidine-2-carboxylic acid;quinoline-2-carboxylic acid;quinolin-8-ol
CID 158244230
3,4-dihydro-2H-pyrrole-2-carboxylic acid;1,3-diphenylpropane-1,3-dione;1,1,1,5,5,5-hexafluoropentane-2,4-dione;2-(methyliminomethyl)phenol;pentane-2,4-dione;2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;quinoline-2-carboxylic acid;2,2,6,6-tetramethylheptane-3,5-dione
CID 161492264
1,5-dimethylpyrazole-3-carboxylic acid;2-(methyliminomethyl)phenol;2-pyrazol-1-ylphenol;(2S)-pyrrolidine-2-carboxylic acid;quinoline-2-carboxylic acid;quinolin-8-ol
CID 163678496

Frequently Asked Questions

What is the IUPAC name of 1,8a-dihydroquinoline-2-carboxylic acid;3,4-dihydro-2H-pyrrole-2-carboxylic acid;1,3-diphenylpropane-1,3-dione;1,1,1,5,5,5-hexafluoropentane-2,4-dione;2-(methyliminomethyl)phenol;pentane-2,4-dione;2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;2,2,6,6-tetramethylheptane-3,5-dione?
The IUPAC name of 1,8a-dihydroquinoline-2-carboxylic acid;3,4-dihydro-2H-pyrrole-2-carboxylic acid;1,3-diphenylpropane-1,3-dione;1,1,1,5,5,5-hexafluoropentane-2,4-dione;2-(methyliminomethyl)phenol;pentane-2,4-dione;2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;2,2,6,6-tetramethylheptane-3,5-dione (CID 159523205) is 1,8a-dihydroquinoline-2-carboxylic acid;3,4-dihydro-2H-pyrrole-2-carboxylic acid;1,3-diphenylpropane-1,3-dione;1,1,1,5,5,5-hexafluoropentane-2,4-dione;2-(methyliminomethyl)phenol;pentane-2,4-dione;2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;2,2,6,6-tetramethylheptane-3,5-dione.
What is the SMILES notation for 1,8a-dihydroquinoline-2-carboxylic acid;3,4-dihydro-2H-pyrrole-2-carboxylic acid;1,3-diphenylpropane-1,3-dione;1,1,1,5,5,5-hexafluoropentane-2,4-dione;2-(methyliminomethyl)phenol;pentane-2,4-dione;2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;2,2,6,6-tetramethylheptane-3,5-dione?
The canonical SMILES for 1,8a-dihydroquinoline-2-carboxylic acid;3,4-dihydro-2H-pyrrole-2-carboxylic acid;1,3-diphenylpropane-1,3-dione;1,1,1,5,5,5-hexafluoropentane-2,4-dione;2-(methyliminomethyl)phenol;pentane-2,4-dione;2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;2,2,6,6-tetramethylheptane-3,5-dione is C/N=C/c1ccccc1O.CC(=O)CC(C)=O.CC(C)(C)C(=O)CC(=O)C(C)(C)C.O=C(CC(=O)C(F)(F)F)C(F)(F)F.O=C(CC(=O)c1ccccc1)c1ccccc1.O=C(O)C1=CC=C2C=CC=CC2N1.O=C(O)C1CCC=N1.O=C(O)c1ccccn1.Oc1ccccc1-n1cccn1.
What is the InChIKey of 1,8a-dihydroquinoline-2-carboxylic acid;3,4-dihydro-2H-pyrrole-2-carboxylic acid;1,3-diphenylpropane-1,3-dione;1,1,1,5,5,5-hexafluoropentane-2,4-dione;2-(methyliminomethyl)phenol;pentane-2,4-dione;2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;2,2,6,6-tetramethylheptane-3,5-dione?
The InChIKey is MCBJUCIEJPZAKS-DZOMUUACSA-N. The full InChI is InChI=1S/C15H12O2.C11H20O2.C10H9NO2.C9H8N2O.C8H9NO.C6H5NO2.C5H2F6O2.C5H7NO2.C5H8O2/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;1-10(2,3)8(12)7-9(13)11(4,5)6;12-10(13)9-6-5-7-3-1-2-4-8(7)11-9;12-9-5-2-1-4-8(9)11-7-3-6-10-11;1-9-6-7-4-2-3-5-8(7)10;8-6(9)5-3-1-2-4-7-5;6-4(7,8)2(12)1-3(13)5(9,10)11;7-5(8)4-2-1-3-6-4;1-4(6)3-5(2)7/h1-10H,11H2;7H2,1-6H3;1-6,8,11H,(H,12,13);1-7,12H;2-6,10H,1H3;1-4H,(H,8,9);1H2;3-4H,1-2H2,(H,7,8);3H2,1-2H3/b;;;;9-6+;;;;.
What are the key properties of 1,8a-dihydroquinoline-2-carboxylic acid;3,4-dihydro-2H-pyrrole-2-carboxylic acid;1,3-diphenylpropane-1,3-dione;1,1,1,5,5,5-hexafluoropentane-2,4-dione;2-(methyliminomethyl)phenol;pentane-2,4-dione;2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;2,2,6,6-tetramethylheptane-3,5-dione?
1,8a-dihydroquinoline-2-carboxylic acid;3,4-dihydro-2H-pyrrole-2-carboxylic acid;1,3-diphenylpropane-1,3-dione;1,1,1,5,5,5-hexafluoropentane-2,4-dione;2-(methyliminomethyl)phenol;pentane-2,4-dione;2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;2,2,6,6-tetramethylheptane-3,5-dione has a molecular weight of 1423.47 g/mol, XLogP of 13.02, 15 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8a-dihydroquinoline-2-carboxylic acid;3,4-dihydro-2H-pyrrole-2-carboxylic acid;1,3-diphenylpropane-1,3-dione;1,1,1,5,5,5-hexafluoropentane-2,4-dione;2-(methyliminomethyl)phenol;pentane-2,4-dione;2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;2,2,6,6-tetramethylheptane-3,5-dione is sourced from PubChem (CID 159523205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).