3-acetyl-6-nitro-1-[(E)-(3-nitrophenyl)methylideneamino]quinolin-2-one

C18H12N4O6 — CID 171342241

IUPAC3-acetyl-6-nitro-1-[(E)-(3-nitrophenyl)methylideneamino]quinolin-2-one
SMILESCC(=O)c1cc2cc([N+](=O)[O-])ccc2n(/N=C/c2cccc([N+](=O)[O-])c2)c1=O
InChIInChI=1S/C18H12N4O6/c1-11(23)16-9-13-8-15(22(27)28)5-6-17(13)20(18(16)24)19-10-12-3-2-4-14(7-12)21(25)26/h2-10H,1H3/b19-10+
InChIKeyDIMIEMLWUPWZKR-VXLYETTFSA-N
MW380.32 g/mol
LogP2.90
Rot. Bonds5

About 3-acetyl-6-nitro-1-[(E)-(3-nitrophenyl)methylideneamino]quinolin-2-one

3-acetyl-6-nitro-1-[(E)-(3-nitrophenyl)methylideneamino]quinolin-2-one (PubChem CID 171342241) has the molecular formula C18H12N4O6 and a molecular weight of 380.32 g/mol. Its IUPAC name is 3-acetyl-6-nitro-1-[(E)-(3-nitrophenyl)methylideneamino]quinolin-2-one.

Molecular Properties

Compound Name3-acetyl-6-nitro-1-[(E)-(3-nitrophenyl)methylideneamino]quinolin-2-one
PubChem CID171342241
Molecular FormulaC18H12N4O6
Molecular Weight380.32 g/mol
Exact Mass380.08
IUPAC Name3-acetyl-6-nitro-1-[(E)-(3-nitrophenyl)methylideneamino]quinolin-2-one
SMILESCC(=O)c1cc2cc([N+](=O)[O-])ccc2n(/N=C/c2cccc([N+](=O)[O-])c2)c1=O
InChIInChI=1S/C18H12N4O6/c1-11(23)16-9-13-8-15(22(27)28)5-6-17(13)20(18(16)24)19-10-12-3-2-4-14(7-12)21(25)26/h2-10H,1H3/b19-10+
InChIKeyDIMIEMLWUPWZKR-VXLYETTFSA-N
XLogP2.90
TPSA137.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.32
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[(3-nitrophenyl)methylideneamino]propan-2-imine
CID 778583
(Z)-2-methyl-3-(3-nitrophenyl)prop-2-enenitrile
CID 102180856
2-methyl-3-[(3-nitrophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
CID 914970
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
tert-butyl N-[(3-nitrophenyl)methylideneamino]carbamate
CID 687311
2-[(3-nitrophenyl)methylideneamino]propanoic acid
CID 122707222
(2R)-1-[(Z)-(3-nitrophenyl)methylideneamino]piperidine-2-carboxylic acid
CID 92534481
2-amino-N-(4-methylphenyl)-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6868643
3-(4-methoxyphenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6893679
3-(4-tert-butylphenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6887103
N-(2-fluoro-5-nitrophenyl)-1-(3-nitrophenyl)methanimine
CID 5105784
2-amino-N-(3,4-dimethylphenyl)-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6869620

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-6-nitro-1-[(E)-(3-nitrophenyl)methylideneamino]quinolin-2-one?
The IUPAC name of 3-acetyl-6-nitro-1-[(E)-(3-nitrophenyl)methylideneamino]quinolin-2-one (CID 171342241) is 3-acetyl-6-nitro-1-[(E)-(3-nitrophenyl)methylideneamino]quinolin-2-one.
What is the SMILES notation for 3-acetyl-6-nitro-1-[(E)-(3-nitrophenyl)methylideneamino]quinolin-2-one?
The canonical SMILES for 3-acetyl-6-nitro-1-[(E)-(3-nitrophenyl)methylideneamino]quinolin-2-one is CC(=O)c1cc2cc([N+](=O)[O-])ccc2n(/N=C/c2cccc([N+](=O)[O-])c2)c1=O.
What is the InChIKey of 3-acetyl-6-nitro-1-[(E)-(3-nitrophenyl)methylideneamino]quinolin-2-one?
The InChIKey is DIMIEMLWUPWZKR-VXLYETTFSA-N. The full InChI is InChI=1S/C18H12N4O6/c1-11(23)16-9-13-8-15(22(27)28)5-6-17(13)20(18(16)24)19-10-12-3-2-4-14(7-12)21(25)26/h2-10H,1H3/b19-10+.
What are the key properties of 3-acetyl-6-nitro-1-[(E)-(3-nitrophenyl)methylideneamino]quinolin-2-one?
3-acetyl-6-nitro-1-[(E)-(3-nitrophenyl)methylideneamino]quinolin-2-one has a molecular weight of 380.32 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-6-nitro-1-[(E)-(3-nitrophenyl)methylideneamino]quinolin-2-one is sourced from PubChem (CID 171342241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).