1-(4-methylanilino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one

C14H16N4O3 — CID 71592021

IUPAC1-(4-methylanilino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one
SMILESCc1ccc(NCC(=O)Cn2cc([N+](=O)[O-])nc2C)cc1
InChIInChI=1S/C14H16N4O3/c1-10-3-5-12(6-4-10)15-7-13(19)8-17-9-14(18(20)21)16-11(17)2/h3-6,9,15H,7-8H2,1-2H3
InChIKeyMAOIRSRZBRTZFW-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.09
Rot. Bonds6

About 1-(4-methylanilino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one

1-(4-methylanilino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one (PubChem CID 71592021) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 1-(4-methylanilino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one.

Molecular Properties

Compound Name1-(4-methylanilino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one
PubChem CID71592021
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name1-(4-methylanilino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one
SMILESCc1ccc(NCC(=O)Cn2cc([N+](=O)[O-])nc2C)cc1
InChIInChI=1S/C14H16N4O3/c1-10-3-5-12(6-4-10)15-7-13(19)8-17-9-14(18(20)21)16-11(17)2/h3-6,9,15H,7-8H2,1-2H3
InChIKeyMAOIRSRZBRTZFW-UHFFFAOYSA-N
XLogP2.09
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-(4-chloroanilino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one
CID 71592001
1-anilino-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one
CID 71592020
1-(2-methoxyanilino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one
CID 71591999
2-(2-methyl-4-nitroimidazol-1-yl)-N-phenylacetamide
CID 42644444
N-(3,4-dimethylphenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide
CID 777205
N-(4-cyanophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide
CID 42644678
N-(1-amino-2-methylpropan-2-yl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide;hydrochloride
CID 119522602
N-cyclohexyl-2-(2-methyl-4-nitroimidazol-1-yl)acetamide
CID 47458927
3-(2-methyl-4-nitroimidazol-1-yl)-N-phenylpropanamide
CID 48732586
(2S)-2-methyl-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-ol
CID 59711077
2-(2-methyl-4-nitroimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1153856
N-(2-amino-2-ethylbutyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide
CID 119641118

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylanilino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one?
The IUPAC name of 1-(4-methylanilino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one (CID 71592021) is 1-(4-methylanilino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one.
What is the SMILES notation for 1-(4-methylanilino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one?
The canonical SMILES for 1-(4-methylanilino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one is Cc1ccc(NCC(=O)Cn2cc([N+](=O)[O-])nc2C)cc1.
What is the InChIKey of 1-(4-methylanilino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one?
The InChIKey is MAOIRSRZBRTZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-10-3-5-12(6-4-10)15-7-13(19)8-17-9-14(18(20)21)16-11(17)2/h3-6,9,15H,7-8H2,1-2H3.
What are the key properties of 1-(4-methylanilino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one?
1-(4-methylanilino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one has a molecular weight of 288.31 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylanilino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one is sourced from PubChem (CID 71592021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).