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

C13H14N4O3 — CID 71592020

IUPAC1-anilino-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one
SMILESCc1nc([N+](=O)[O-])cn1CC(=O)CNc1ccccc1
InChIInChI=1S/C13H14N4O3/c1-10-15-13(17(19)20)9-16(10)8-12(18)7-14-11-5-3-2-4-6-11/h2-6,9,14H,7-8H2,1H3
InChIKeyPKMBDYJFZRDDTQ-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.78
Rot. Bonds6

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

1-anilino-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one (PubChem CID 71592020) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 1-anilino-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one.

Molecular Properties

Compound Name1-anilino-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one
PubChem CID71592020
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name1-anilino-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one
SMILESCc1nc([N+](=O)[O-])cn1CC(=O)CNc1ccccc1
InChIInChI=1S/C13H14N4O3/c1-10-15-13(17(19)20)9-16(10)8-12(18)7-14-11-5-3-2-4-6-11/h2-6,9,14H,7-8H2,1H3
InChIKeyPKMBDYJFZRDDTQ-UHFFFAOYSA-N
XLogP1.78
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.78
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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Frequently Asked Questions

What is the IUPAC name of 1-anilino-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one?
The IUPAC name of 1-anilino-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one (CID 71592020) is 1-anilino-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one.
What is the SMILES notation for 1-anilino-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one?
The canonical SMILES for 1-anilino-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one is Cc1nc([N+](=O)[O-])cn1CC(=O)CNc1ccccc1.
What is the InChIKey of 1-anilino-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one?
The InChIKey is PKMBDYJFZRDDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-10-15-13(17(19)20)9-16(10)8-12(18)7-14-11-5-3-2-4-6-11/h2-6,9,14H,7-8H2,1H3.
What are the key properties of 1-anilino-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one?
1-anilino-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one has a molecular weight of 274.28 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anilino-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one is sourced from PubChem (CID 71592020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).