1-(3,4-dichlorophenyl)-2-methyl-5-nitroimidazole-4-carboxamide

C11H8Cl2N4O3 — CID 21413416

IUPAC1-(3,4-dichlorophenyl)-2-methyl-5-nitroimidazole-4-carboxamide
SMILESCc1nc(C(N)=O)c([N+](=O)[O-])n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H8Cl2N4O3/c1-5-15-9(10(14)18)11(17(19)20)16(5)6-2-3-7(12)8(13)4-6/h2-4H,1H3,(H2,14,18)
InChIKeyXGWMLNHWOLUXOY-UHFFFAOYSA-N
MW315.12 g/mol
LogP2.49
Rot. Bonds3

About 1-(3,4-dichlorophenyl)-2-methyl-5-nitroimidazole-4-carboxamide

1-(3,4-dichlorophenyl)-2-methyl-5-nitroimidazole-4-carboxamide (PubChem CID 21413416) has the molecular formula C11H8Cl2N4O3 and a molecular weight of 315.12 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-2-methyl-5-nitroimidazole-4-carboxamide.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-2-methyl-5-nitroimidazole-4-carboxamide
PubChem CID21413416
Molecular FormulaC11H8Cl2N4O3
Molecular Weight315.12 g/mol
Exact Mass314.00
IUPAC Name1-(3,4-dichlorophenyl)-2-methyl-5-nitroimidazole-4-carboxamide
SMILESCc1nc(C(N)=O)c([N+](=O)[O-])n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H8Cl2N4O3/c1-5-15-9(10(14)18)11(17(19)20)16(5)6-2-3-7(12)8(13)4-6/h2-4H,1H3,(H2,14,18)
InChIKeyXGWMLNHWOLUXOY-UHFFFAOYSA-N
XLogP2.49
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.12
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3,4-dichlorophenyl)-2-methyl-5-nitroimidazole-4-carboxamide?
The IUPAC name of 1-(3,4-dichlorophenyl)-2-methyl-5-nitroimidazole-4-carboxamide (CID 21413416) is 1-(3,4-dichlorophenyl)-2-methyl-5-nitroimidazole-4-carboxamide.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-2-methyl-5-nitroimidazole-4-carboxamide?
The canonical SMILES for 1-(3,4-dichlorophenyl)-2-methyl-5-nitroimidazole-4-carboxamide is Cc1nc(C(N)=O)c([N+](=O)[O-])n1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-2-methyl-5-nitroimidazole-4-carboxamide?
The InChIKey is XGWMLNHWOLUXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2N4O3/c1-5-15-9(10(14)18)11(17(19)20)16(5)6-2-3-7(12)8(13)4-6/h2-4H,1H3,(H2,14,18).
What are the key properties of 1-(3,4-dichlorophenyl)-2-methyl-5-nitroimidazole-4-carboxamide?
1-(3,4-dichlorophenyl)-2-methyl-5-nitroimidazole-4-carboxamide has a molecular weight of 315.12 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-2-methyl-5-nitroimidazole-4-carboxamide is sourced from PubChem (CID 21413416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).