(8Z)-2-(3-nitroanilino)-4-(3-nitrophenyl)-8-[(3-nitrophenyl)methylidene]-6,7-dihydro-5H-quinoline-3-carbonitrile

C29H20N6O6 — CID 177408850

IUPAC(8Z)-2-(3-nitroanilino)-4-(3-nitrophenyl)-8-[(3-nitrophenyl)methylidene]-6,7-dihydro-5H-quinoline-3-carbonitrile
SMILESN#Cc1c(Nc2cccc([N+](=O)[O-])c2)nc2c(c1-c1cccc([N+](=O)[O-])c1)CCC/C2=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C29H20N6O6/c30-17-26-27(19-6-2-10-23(15-19)34(38)39)25-12-3-7-20(13-18-5-1-9-22(14-18)33(36)37)28(25)32-29(26)31-21-8-4-11-24(16-21)35(40)41/h1-2,4-6,8-11,13-16H,3,7,12H2,(H,31,32)/b20-13-
InChIKeyKIRYTLJAEAMBNC-MOSHPQCFSA-N
MW548.52 g/mol
LogP6.97
Rot. Bonds7

About (8Z)-2-(3-nitroanilino)-4-(3-nitrophenyl)-8-[(3-nitrophenyl)methylidene]-6,7-dihydro-5H-quinoline-3-carbonitrile

(8Z)-2-(3-nitroanilino)-4-(3-nitrophenyl)-8-[(3-nitrophenyl)methylidene]-6,7-dihydro-5H-quinoline-3-carbonitrile (PubChem CID 177408850) has the molecular formula C29H20N6O6 and a molecular weight of 548.52 g/mol. Its IUPAC name is (8Z)-2-(3-nitroanilino)-4-(3-nitrophenyl)-8-[(3-nitrophenyl)methylidene]-6,7-dihydro-5H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name(8Z)-2-(3-nitroanilino)-4-(3-nitrophenyl)-8-[(3-nitrophenyl)methylidene]-6,7-dihydro-5H-quinoline-3-carbonitrile
PubChem CID177408850
Molecular FormulaC29H20N6O6
Molecular Weight548.52 g/mol
Exact Mass548.14
IUPAC Name(8Z)-2-(3-nitroanilino)-4-(3-nitrophenyl)-8-[(3-nitrophenyl)methylidene]-6,7-dihydro-5H-quinoline-3-carbonitrile
SMILESN#Cc1c(Nc2cccc([N+](=O)[O-])c2)nc2c(c1-c1cccc([N+](=O)[O-])c1)CCC/C2=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C29H20N6O6/c30-17-26-27(19-6-2-10-23(15-19)34(38)39)25-12-3-7-20(13-18-5-1-9-22(14-18)33(36)37)28(25)32-29(26)31-21-8-4-11-24(16-21)35(40)41/h1-2,4-6,8-11,13-16H,3,7,12H2,(H,31,32)/b20-13-
InChIKeyKIRYTLJAEAMBNC-MOSHPQCFSA-N
XLogP6.97
TPSA178.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.52
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

(8E)-2-(3-chloroanilino)-4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-6,7-dihydro-5H-quinoline-3-carbonitrile
CID 122214384
(7E)-4-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-2-oxo-5,6-dihydro-1H-cyclopenta[b]pyridine-3-carbonitrile
CID 12652338
(2Z)-2-[(3-nitrophenyl)methylidene]cyclohexan-1-one
CID 19958941
2,3-bis[(3-nitrophenyl)methylidene]cyclohexan-1-one
CID 164714424
2-hydroxyethyl (4E)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 24518159
(2E,6E)-2-[(3-chlorophenyl)methylidene]-6-[(3-nitrophenyl)methylidene]cyclohexan-1-one
CID 57395209
4-methoxy-2-(3-nitroanilino)pyridine-3-carbonitrile
CID 1475651
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 1219676
2-amino-4-(3-nitrophenyl)-6-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3291010
(5E)-5-benzylidene-3-[(4-nitrophenyl)diazenyl]-9-phenyl-7,8-dihydro-6H-pyrazolo[5,1-b]quinazolin-2-amine
CID 10864034
5-nitro-4-(3-nitrophenyl)-2,3-dihydro-1H-indene
CID 22400290
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (4Z)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 91659331

Frequently Asked Questions

What is the IUPAC name of (8Z)-2-(3-nitroanilino)-4-(3-nitrophenyl)-8-[(3-nitrophenyl)methylidene]-6,7-dihydro-5H-quinoline-3-carbonitrile?
The IUPAC name of (8Z)-2-(3-nitroanilino)-4-(3-nitrophenyl)-8-[(3-nitrophenyl)methylidene]-6,7-dihydro-5H-quinoline-3-carbonitrile (CID 177408850) is (8Z)-2-(3-nitroanilino)-4-(3-nitrophenyl)-8-[(3-nitrophenyl)methylidene]-6,7-dihydro-5H-quinoline-3-carbonitrile.
What is the SMILES notation for (8Z)-2-(3-nitroanilino)-4-(3-nitrophenyl)-8-[(3-nitrophenyl)methylidene]-6,7-dihydro-5H-quinoline-3-carbonitrile?
The canonical SMILES for (8Z)-2-(3-nitroanilino)-4-(3-nitrophenyl)-8-[(3-nitrophenyl)methylidene]-6,7-dihydro-5H-quinoline-3-carbonitrile is N#Cc1c(Nc2cccc([N+](=O)[O-])c2)nc2c(c1-c1cccc([N+](=O)[O-])c1)CCC/C2=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (8Z)-2-(3-nitroanilino)-4-(3-nitrophenyl)-8-[(3-nitrophenyl)methylidene]-6,7-dihydro-5H-quinoline-3-carbonitrile?
The InChIKey is KIRYTLJAEAMBNC-MOSHPQCFSA-N. The full InChI is InChI=1S/C29H20N6O6/c30-17-26-27(19-6-2-10-23(15-19)34(38)39)25-12-3-7-20(13-18-5-1-9-22(14-18)33(36)37)28(25)32-29(26)31-21-8-4-11-24(16-21)35(40)41/h1-2,4-6,8-11,13-16H,3,7,12H2,(H,31,32)/b20-13-.
What are the key properties of (8Z)-2-(3-nitroanilino)-4-(3-nitrophenyl)-8-[(3-nitrophenyl)methylidene]-6,7-dihydro-5H-quinoline-3-carbonitrile?
(8Z)-2-(3-nitroanilino)-4-(3-nitrophenyl)-8-[(3-nitrophenyl)methylidene]-6,7-dihydro-5H-quinoline-3-carbonitrile has a molecular weight of 548.52 g/mol, XLogP of 6.97, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8Z)-2-(3-nitroanilino)-4-(3-nitrophenyl)-8-[(3-nitrophenyl)methylidene]-6,7-dihydro-5H-quinoline-3-carbonitrile is sourced from PubChem (CID 177408850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).