3-nitro-N-(4-oxo-2,3,5,9a-tetrahydro-1H-cyclopenta[c]quinolin-7-ylidene)benzamide

C19H15N3O4 — CID 137260309

IUPAC3-nitro-N-(4-oxo-2,3,5,9a-tetrahydro-1H-cyclopenta[c]quinolin-7-ylidene)benzamide
SMILESO=C1NC2=C/C(=N/C(=O)c3cccc([N+](=O)[O-])c3)C=CC2C2=C1CCC2
InChIInChI=1S/C19H15N3O4/c23-18(11-3-1-4-13(9-11)22(25)26)20-12-7-8-15-14-5-2-6-16(14)19(24)21-17(15)10-12/h1,3-4,7-10,15H,2,5-6H2,(H,21,24)/b20-12+
InChIKeyAMYNUSOSAUFQJH-UDWIEESQSA-N
MW349.35 g/mol
LogP2.86
Rot. Bonds2

About 3-nitro-N-(4-oxo-2,3,5,9a-tetrahydro-1H-cyclopenta[c]quinolin-7-ylidene)benzamide

3-nitro-N-(4-oxo-2,3,5,9a-tetrahydro-1H-cyclopenta[c]quinolin-7-ylidene)benzamide (PubChem CID 137260309) has the molecular formula C19H15N3O4 and a molecular weight of 349.35 g/mol. Its IUPAC name is 3-nitro-N-(4-oxo-2,3,5,9a-tetrahydro-1H-cyclopenta[c]quinolin-7-ylidene)benzamide.

Molecular Properties

Compound Name3-nitro-N-(4-oxo-2,3,5,9a-tetrahydro-1H-cyclopenta[c]quinolin-7-ylidene)benzamide
PubChem CID137260309
Molecular FormulaC19H15N3O4
Molecular Weight349.35 g/mol
Exact Mass349.11
IUPAC Name3-nitro-N-(4-oxo-2,3,5,9a-tetrahydro-1H-cyclopenta[c]quinolin-7-ylidene)benzamide
SMILESO=C1NC2=C/C(=N/C(=O)c3cccc([N+](=O)[O-])c3)C=CC2C2=C1CCC2
InChIInChI=1S/C19H15N3O4/c23-18(11-3-1-4-13(9-11)22(25)26)20-12-7-8-15-14-5-2-6-16(14)19(24)21-17(15)10-12/h1,3-4,7-10,15H,2,5-6H2,(H,21,24)/b20-12+
InChIKeyAMYNUSOSAUFQJH-UDWIEESQSA-N
XLogP2.86
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-oxo-2,3,5,9a-tetrahydro-1H-cyclopenta[c]quinolin-7-ylidene)thiophene-3-carboxamide
CID 137260398
7-methoxy-N-(4-oxo-2,3,5,9a-tetrahydro-1H-cyclopenta[c]quinolin-7-ylidene)-1-benzofuran-2-carboxamide
CID 137260221
3-nitro-N-[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]benzamide
CID 4292835
3-nitrobenzoyl iodide
CID 87511250
cycloheptane;1-(3-nitrophenyl)ethanone
CID 142103484
(3,4-dihydroxypyrrolidin-1-yl)-(3-nitrophenyl)methanone
CID 106671637
2,5-dichloro-N-(4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)benzamide
CID 137259209
1,5-diethyl-3,7-bis(3-nitrobenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 1421177
2-cyclohexylsulfonyl-1-(3-nitrophenyl)ethanone
CID 64635990
(4R,5S)-4-(3-nitrobenzoyl)-5-[(2R,3S)-3-(3-nitrobenzoyl)-4,5-dioxooxolan-2-yl]oxolane-2,3-dione
CID 98552270
N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-nitrobenzamide
CID 43595788
N-[1-(hydroxymethyl)cyclobutyl]-3-nitrobenzamide
CID 115878142

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-(4-oxo-2,3,5,9a-tetrahydro-1H-cyclopenta[c]quinolin-7-ylidene)benzamide?
The IUPAC name of 3-nitro-N-(4-oxo-2,3,5,9a-tetrahydro-1H-cyclopenta[c]quinolin-7-ylidene)benzamide (CID 137260309) is 3-nitro-N-(4-oxo-2,3,5,9a-tetrahydro-1H-cyclopenta[c]quinolin-7-ylidene)benzamide.
What is the SMILES notation for 3-nitro-N-(4-oxo-2,3,5,9a-tetrahydro-1H-cyclopenta[c]quinolin-7-ylidene)benzamide?
The canonical SMILES for 3-nitro-N-(4-oxo-2,3,5,9a-tetrahydro-1H-cyclopenta[c]quinolin-7-ylidene)benzamide is O=C1NC2=C/C(=N/C(=O)c3cccc([N+](=O)[O-])c3)C=CC2C2=C1CCC2.
What is the InChIKey of 3-nitro-N-(4-oxo-2,3,5,9a-tetrahydro-1H-cyclopenta[c]quinolin-7-ylidene)benzamide?
The InChIKey is AMYNUSOSAUFQJH-UDWIEESQSA-N. The full InChI is InChI=1S/C19H15N3O4/c23-18(11-3-1-4-13(9-11)22(25)26)20-12-7-8-15-14-5-2-6-16(14)19(24)21-17(15)10-12/h1,3-4,7-10,15H,2,5-6H2,(H,21,24)/b20-12+.
What are the key properties of 3-nitro-N-(4-oxo-2,3,5,9a-tetrahydro-1H-cyclopenta[c]quinolin-7-ylidene)benzamide?
3-nitro-N-(4-oxo-2,3,5,9a-tetrahydro-1H-cyclopenta[c]quinolin-7-ylidene)benzamide has a molecular weight of 349.35 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-(4-oxo-2,3,5,9a-tetrahydro-1H-cyclopenta[c]quinolin-7-ylidene)benzamide is sourced from PubChem (CID 137260309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).