N-(3-chloro-4-methoxyphenyl)-2-(2-methyl-4-nitro-1H-imidazol-3-ium-3-yl)acetamide

C13H14ClN4O4+ — CID 5212474

IUPACN-(3-chloro-4-methoxyphenyl)-2-(2-methyl-4-nitro-1H-imidazol-3-ium-3-yl)acetamide
SMILESCOc1ccc(NC(=O)C[n+]2c([N+](=O)[O-])c[nH]c2C)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)/p+1
InChIKeyFISFLMANQQFKGL-UHFFFAOYSA-O
MW325.73 g/mol
LogP1.82
Rot. Bonds5

About N-(3-chloro-4-methoxyphenyl)-2-(2-methyl-4-nitro-1H-imidazol-3-ium-3-yl)acetamide

N-(3-chloro-4-methoxyphenyl)-2-(2-methyl-4-nitro-1H-imidazol-3-ium-3-yl)acetamide (PubChem CID 5212474) has the molecular formula C13H14ClN4O4+ and a molecular weight of 325.73 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-(2-methyl-4-nitro-1H-imidazol-3-ium-3-yl)acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-2-(2-methyl-4-nitro-1H-imidazol-3-ium-3-yl)acetamide
PubChem CID5212474
Molecular FormulaC13H14ClN4O4+
Molecular Weight325.73 g/mol
Exact Mass325.07
IUPAC NameN-(3-chloro-4-methoxyphenyl)-2-(2-methyl-4-nitro-1H-imidazol-3-ium-3-yl)acetamide
SMILESCOc1ccc(NC(=O)C[n+]2c([N+](=O)[O-])c[nH]c2C)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)/p+1
InChIKeyFISFLMANQQFKGL-UHFFFAOYSA-O
XLogP1.82
TPSA101.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.73
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-(2-methyl-4-nitro-1H-imidazol-3-ium-3-yl)acetamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-(2-methyl-4-nitro-1H-imidazol-3-ium-3-yl)acetamide (CID 5212474) is N-(3-chloro-4-methoxyphenyl)-2-(2-methyl-4-nitro-1H-imidazol-3-ium-3-yl)acetamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2-(2-methyl-4-nitro-1H-imidazol-3-ium-3-yl)acetamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-(2-methyl-4-nitro-1H-imidazol-3-ium-3-yl)acetamide is COc1ccc(NC(=O)C[n+]2c([N+](=O)[O-])c[nH]c2C)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-(2-methyl-4-nitro-1H-imidazol-3-ium-3-yl)acetamide?
The InChIKey is FISFLMANQQFKGL-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of N-(3-chloro-4-methoxyphenyl)-2-(2-methyl-4-nitro-1H-imidazol-3-ium-3-yl)acetamide?
N-(3-chloro-4-methoxyphenyl)-2-(2-methyl-4-nitro-1H-imidazol-3-ium-3-yl)acetamide has a molecular weight of 325.73 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-2-(2-methyl-4-nitro-1H-imidazol-3-ium-3-yl)acetamide is sourced from PubChem (CID 5212474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).