1-(4-methoxyphenyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone

C13H13N3O4 — CID 2728454

IUPAC1-(4-methoxyphenyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone
SMILESCOc1ccc(C(=O)Cn2cc([N+](=O)[O-])nc2C)cc1
InChIInChI=1S/C13H13N3O4/c1-9-14-13(16(18)19)8-15(9)7-12(17)10-3-5-11(20-2)6-4-10/h3-6,8H,7H2,1-2H3
InChIKeyNHGFSXWTQKKMFZ-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.99
Rot. Bonds5

About 1-(4-methoxyphenyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone

1-(4-methoxyphenyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone (PubChem CID 2728454) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone
PubChem CID2728454
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name1-(4-methoxyphenyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone
SMILESCOc1ccc(C(=O)Cn2cc([N+](=O)[O-])nc2C)cc1
InChIInChI=1S/C13H13N3O4/c1-9-14-13(16(18)19)8-15(9)7-12(17)10-3-5-11(20-2)6-4-10/h3-6,8H,7H2,1-2H3
InChIKeyNHGFSXWTQKKMFZ-UHFFFAOYSA-N
XLogP1.99
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.99
H-Bond Donors ≤ 50
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-(4-methoxyphenyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone?
The IUPAC name of 1-(4-methoxyphenyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone (CID 2728454) is 1-(4-methoxyphenyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone?
The canonical SMILES for 1-(4-methoxyphenyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone is COc1ccc(C(=O)Cn2cc([N+](=O)[O-])nc2C)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone?
The InChIKey is NHGFSXWTQKKMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-9-14-13(16(18)19)8-15(9)7-12(17)10-3-5-11(20-2)6-4-10/h3-6,8H,7H2,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone?
1-(4-methoxyphenyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone has a molecular weight of 275.26 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone is sourced from PubChem (CID 2728454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).