(E)-3-(2-methyl-5-nitroanilino)-1-phenylprop-2-en-1-one

C16H14N2O3 — CID 2246969

IUPAC(E)-3-(2-methyl-5-nitroanilino)-1-phenylprop-2-en-1-one
SMILESCc1ccc([N+](=O)[O-])cc1N/C=C/C(=O)c1ccccc1
InChIInChI=1S/C16H14N2O3/c1-12-7-8-14(18(20)21)11-15(12)17-10-9-16(19)13-5-3-2-4-6-13/h2-11,17H,1H3/b10-9+
InChIKeyBZIHITSXWITUND-MDZDMXLPSA-N
MW282.30 g/mol
LogP3.71
Rot. Bonds5

About (E)-3-(2-methyl-5-nitroanilino)-1-phenylprop-2-en-1-one

(E)-3-(2-methyl-5-nitroanilino)-1-phenylprop-2-en-1-one (PubChem CID 2246969) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is (E)-3-(2-methyl-5-nitroanilino)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-methyl-5-nitroanilino)-1-phenylprop-2-en-1-one
PubChem CID2246969
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name(E)-3-(2-methyl-5-nitroanilino)-1-phenylprop-2-en-1-one
SMILESCc1ccc([N+](=O)[O-])cc1N/C=C/C(=O)c1ccccc1
InChIInChI=1S/C16H14N2O3/c1-12-7-8-14(18(20)21)11-15(12)17-10-9-16(19)13-5-3-2-4-6-13/h2-11,17H,1H3/b10-9+
InChIKeyBZIHITSXWITUND-MDZDMXLPSA-N
XLogP3.71
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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

(Z)-1-(4-methoxyphenyl)-3-(2-methyl-5-nitroanilino)prop-2-en-1-one
CID 18531457
1-(4-bromophenyl)-3-(2-methyl-4-nitroanilino)prop-2-en-1-one
CID 2849249
1-(4-methoxyphenyl)-3-(2-methyl-4-nitroanilino)prop-2-en-1-one
CID 2851012
2-methyl-5-nitro-N-(2-nitroethenyl)aniline
CID 3865343
3-[2-(methylamino)-4-nitroanilino]-1-naphthalen-2-ylprop-2-en-1-one
CID 3130557
1-(2-methyl-5-nitrophenyl)-3-(2-methylphenyl)urea
CID 19165614
(2-methyl-5-nitroanilino)carbamic acid
CID 174219510
(Z)-3-(4-nitroanilino)-1-(4-nitrophenyl)prop-2-en-1-one
CID 164677849
3-benzamido-N-(2-methyl-5-nitrophenyl)benzamide
CID 1309584
(E)-3-(2-hydroxy-4-nitrophenyl)-1-phenylprop-2-en-1-one
CID 169226730
(E)-3-(2-chloro-5-nitrophenyl)-1-phenylprop-2-en-1-one
CID 5349234
N-(2-methyl-5-nitrophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 5053841

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methyl-5-nitroanilino)-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-(2-methyl-5-nitroanilino)-1-phenylprop-2-en-1-one (CID 2246969) is (E)-3-(2-methyl-5-nitroanilino)-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-methyl-5-nitroanilino)-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-(2-methyl-5-nitroanilino)-1-phenylprop-2-en-1-one is Cc1ccc([N+](=O)[O-])cc1N/C=C/C(=O)c1ccccc1.
What is the InChIKey of (E)-3-(2-methyl-5-nitroanilino)-1-phenylprop-2-en-1-one?
The InChIKey is BZIHITSXWITUND-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-12-7-8-14(18(20)21)11-15(12)17-10-9-16(19)13-5-3-2-4-6-13/h2-11,17H,1H3/b10-9+.
What are the key properties of (E)-3-(2-methyl-5-nitroanilino)-1-phenylprop-2-en-1-one?
(E)-3-(2-methyl-5-nitroanilino)-1-phenylprop-2-en-1-one has a molecular weight of 282.30 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methyl-5-nitroanilino)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 2246969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).