[4-methyl-2-(2-nitroethylideneamino)phenyl]-phenylmethanone

C16H14N2O3 — CID 54260481

IUPAC[4-methyl-2-(2-nitroethylideneamino)phenyl]-phenylmethanone
SMILESCc1ccc(C(=O)c2ccccc2)c(/N=C/C[N+](=O)[O-])c1
InChIInChI=1S/C16H14N2O3/c1-12-7-8-14(15(11-12)17-9-10-18(20)21)16(19)13-5-3-2-4-6-13/h2-9,11H,10H2,1H3/b17-9+
InChIKeyRDDORQXYFMQZOI-RQZCQDPDSA-N
MW282.30 g/mol
LogP3.21
Rot. Bonds5

About [4-methyl-2-(2-nitroethylideneamino)phenyl]-phenylmethanone

[4-methyl-2-(2-nitroethylideneamino)phenyl]-phenylmethanone (PubChem CID 54260481) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is [4-methyl-2-(2-nitroethylideneamino)phenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-methyl-2-(2-nitroethylideneamino)phenyl]-phenylmethanone
PubChem CID54260481
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name[4-methyl-2-(2-nitroethylideneamino)phenyl]-phenylmethanone
SMILESCc1ccc(C(=O)c2ccccc2)c(/N=C/C[N+](=O)[O-])c1
InChIInChI=1S/C16H14N2O3/c1-12-7-8-14(15(11-12)17-9-10-18(20)21)16(19)13-5-3-2-4-6-13/h2-9,11H,10H2,1H3/b17-9+
InChIKeyRDDORQXYFMQZOI-RQZCQDPDSA-N
XLogP3.21
TPSA72.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.21
H-Bond Donors ≤ 50
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

4-methoxycarbonyl-2-(2-nitroethylideneamino)benzoic acid
CID 131844265
(2-isothiocyanato-4-methylphenyl)-phenylmethanone
CID 18975079
(2-iodo-4-methylphenyl)-phenylmethanone
CID 170986222
1-(2-benzoyl-5-methylphenyl)prop-2-en-1-one
CID 141351016
2-benzoyl-5-methylbenzamide
CID 69123799
(2-methyl-4-nitrophenyl)-phenylmethanone
CID 12846491
phenyl-(2,3,5-trimethyl-4-nitrophenyl)methanone
CID 157134053
diphenylmethanone;1-methyl-4-nitrobenzene
CID 160968328
[4-methyl-2-(2,2,2-trifluoroethyl)phenyl]-phenylmethanone
CID 177401034
N-(2,5-dimethylphenyl)-1-nitro-1-phenylmethanimine
CID 88525097
[2-(benzylideneamino)phenyl]-(4-methylphenyl)methanone
CID 5097499
2-benzoyl-5-(4-methylbenzoyl)terephthalic acid
CID 23586512

Frequently Asked Questions

What is the IUPAC name of [4-methyl-2-(2-nitroethylideneamino)phenyl]-phenylmethanone?
The IUPAC name of [4-methyl-2-(2-nitroethylideneamino)phenyl]-phenylmethanone (CID 54260481) is [4-methyl-2-(2-nitroethylideneamino)phenyl]-phenylmethanone.
What is the SMILES notation for [4-methyl-2-(2-nitroethylideneamino)phenyl]-phenylmethanone?
The canonical SMILES for [4-methyl-2-(2-nitroethylideneamino)phenyl]-phenylmethanone is Cc1ccc(C(=O)c2ccccc2)c(/N=C/C[N+](=O)[O-])c1.
What is the InChIKey of [4-methyl-2-(2-nitroethylideneamino)phenyl]-phenylmethanone?
The InChIKey is RDDORQXYFMQZOI-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-12-7-8-14(15(11-12)17-9-10-18(20)21)16(19)13-5-3-2-4-6-13/h2-9,11H,10H2,1H3/b17-9+.
What are the key properties of [4-methyl-2-(2-nitroethylideneamino)phenyl]-phenylmethanone?
[4-methyl-2-(2-nitroethylideneamino)phenyl]-phenylmethanone has a molecular weight of 282.30 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-(2-nitroethylideneamino)phenyl]-phenylmethanone is sourced from PubChem (CID 54260481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).