2-methyl-4-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile;hydrate

C17H17N3O4 — CID 51056763

IUPAC2-methyl-4-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile;hydrate
SMILESCC1=C(C#N)C(c2ccccc2[N+](=O)[O-])C2=C(CCCC2=O)N1.O
InChIInChI=1S/C17H15N3O3.H2O/c1-10-12(9-18)16(11-5-2-3-7-14(11)20(22)23)17-13(19-10)6-4-8-15(17)21;/h2-3,5,7,16,19H,4,6,8H2,1H3;1H2
InChIKeyWJTRZGAMQIXWHB-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.26
Rot. Bonds2

About 2-methyl-4-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile;hydrate

2-methyl-4-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile;hydrate (PubChem CID 51056763) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 2-methyl-4-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile;hydrate.

Molecular Properties

Compound Name2-methyl-4-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile;hydrate
PubChem CID51056763
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name2-methyl-4-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile;hydrate
SMILESCC1=C(C#N)C(c2ccccc2[N+](=O)[O-])C2=C(CCCC2=O)N1.O
InChIInChI=1S/C17H15N3O3.H2O/c1-10-12(9-18)16(11-5-2-3-7-14(11)20(22)23)17-13(19-10)6-4-8-15(17)21;/h2-3,5,7,16,19H,4,6,8H2,1H3;1H2
InChIKeyWJTRZGAMQIXWHB-UHFFFAOYSA-N
XLogP2.26
TPSA127.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

(4R)-2,7,7-trimethyl-4-(2-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 737063
2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 2863459
(4R)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 749192
(4S)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 743171
(4R)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 743168
(4S)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 1120814
(4S)-2-amino-1-(2-fluorophenyl)-4-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1008140
4-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 4190328
4-(2-hydroxy-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
CID 5222990
2-amino-4-(2,4-dimethylphenyl)-1-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4155891
(4S)-2-amino-4-(4-fluorophenyl)-1-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 7123120
4-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 2811273

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile;hydrate?
The IUPAC name of 2-methyl-4-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile;hydrate (CID 51056763) is 2-methyl-4-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile;hydrate.
What is the SMILES notation for 2-methyl-4-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile;hydrate?
The canonical SMILES for 2-methyl-4-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile;hydrate is CC1=C(C#N)C(c2ccccc2[N+](=O)[O-])C2=C(CCCC2=O)N1.O.
What is the InChIKey of 2-methyl-4-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile;hydrate?
The InChIKey is WJTRZGAMQIXWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3.H2O/c1-10-12(9-18)16(11-5-2-3-7-14(11)20(22)23)17-13(19-10)6-4-8-15(17)21;/h2-3,5,7,16,19H,4,6,8H2,1H3;1H2.
What are the key properties of 2-methyl-4-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile;hydrate?
2-methyl-4-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile;hydrate has a molecular weight of 327.34 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile;hydrate is sourced from PubChem (CID 51056763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).