propan-2-yl 2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C20H22N2O5 — CID 3822672

IUPACpropan-2-yl 2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1
InChIInChI=1S/C20H22N2O5/c1-11(2)27-20(24)17-12(3)21-15-8-5-9-16(23)19(15)18(17)13-6-4-7-14(10-13)22(25)26/h4,6-7,10-11,18,21H,5,8-9H2,1-3H3
InChIKeyNOSNRUDHYCPMGV-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.51
Rot. Bonds4

About propan-2-yl 2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

propan-2-yl 2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 3822672) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is propan-2-yl 2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID3822672
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Namepropan-2-yl 2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1
InChIInChI=1S/C20H22N2O5/c1-11(2)27-20(24)17-12(3)21-15-8-5-9-16(23)19(15)18(17)13-6-4-7-14(10-13)22(25)26/h4,6-7,10-11,18,21H,5,8-9H2,1-3H3
InChIKeyNOSNRUDHYCPMGV-UHFFFAOYSA-N
XLogP3.51
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of propan-2-yl 2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 3822672) is propan-2-yl 2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for propan-2-yl 2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1.
What is the InChIKey of propan-2-yl 2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is NOSNRUDHYCPMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-11(2)27-20(24)17-12(3)21-15-8-5-9-16(23)19(15)18(17)13-6-4-7-14(10-13)22(25)26/h4,6-7,10-11,18,21H,5,8-9H2,1-3H3.
What are the key properties of propan-2-yl 2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
propan-2-yl 2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 370.41 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 3822672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).