N-(3-chloro-4-methoxyphenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide

C13H13ClN4O4 — CID 707268

IUPACN-(3-chloro-4-methoxyphenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
SMILESCOc1ccc(NC(=O)Cn2c([N+](=O)[O-])cnc2C)cc1Cl
InChIInChI=1S/C13H13ClN4O4/c1-8-15-6-13(18(20)21)17(8)7-12(19)16-9-3-4-11(22-2)10(14)5-9/h3-6H,7H2,1-2H3,(H,16,19)
InChIKeyFISFLMANQQFKGL-UHFFFAOYSA-N
MW324.72 g/mol
LogP2.40
Rot. Bonds5

About N-(3-chloro-4-methoxyphenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide

N-(3-chloro-4-methoxyphenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide (PubChem CID 707268) has the molecular formula C13H13ClN4O4 and a molecular weight of 324.72 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
PubChem CID707268
Molecular FormulaC13H13ClN4O4
Molecular Weight324.72 g/mol
Exact Mass324.06
IUPAC NameN-(3-chloro-4-methoxyphenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
SMILESCOc1ccc(NC(=O)Cn2c([N+](=O)[O-])cnc2C)cc1Cl
InChIInChI=1S/C13H13ClN4O4/c1-8-15-6-13(18(20)21)17(8)7-12(19)16-9-3-4-11(22-2)10(14)5-9/h3-6H,7H2,1-2H3,(H,16,19)
InChIKeyFISFLMANQQFKGL-UHFFFAOYSA-N
XLogP2.40
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.72
LogP ≤ 52.40
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 N-(3-chloro-4-methoxyphenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide (CID 707268) is N-(3-chloro-4-methoxyphenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide is COc1ccc(NC(=O)Cn2c([N+](=O)[O-])cnc2C)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide?
The InChIKey is FISFLMANQQFKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O4/c1-8-15-6-13(18(20)21)17(8)7-12(19)16-9-3-4-11(22-2)10(14)5-9/h3-6H,7H2,1-2H3,(H,16,19).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide?
N-(3-chloro-4-methoxyphenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide has a molecular weight of 324.72 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide is sourced from PubChem (CID 707268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).