N-[(3-methoxyphenyl)methyl]-1-methyl-5-nitroimidazole-2-carboxamide

C13H14N4O4 — CID 134147458

IUPACN-[(3-methoxyphenyl)methyl]-1-methyl-5-nitroimidazole-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2ncc([N+](=O)[O-])n2C)c1
InChIInChI=1S/C13H14N4O4/c1-16-11(17(19)20)8-14-12(16)13(18)15-7-9-4-3-5-10(6-9)21-2/h3-6,8H,7H2,1-2H3,(H,15,18)
InChIKeyXOPDSRULIATHQU-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.27
Rot. Bonds5

About N-[(3-methoxyphenyl)methyl]-1-methyl-5-nitroimidazole-2-carboxamide

N-[(3-methoxyphenyl)methyl]-1-methyl-5-nitroimidazole-2-carboxamide (PubChem CID 134147458) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-1-methyl-5-nitroimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-1-methyl-5-nitroimidazole-2-carboxamide
PubChem CID134147458
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC NameN-[(3-methoxyphenyl)methyl]-1-methyl-5-nitroimidazole-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2ncc([N+](=O)[O-])n2C)c1
InChIInChI=1S/C13H14N4O4/c1-16-11(17(19)20)8-14-12(16)13(18)15-7-9-4-3-5-10(6-9)21-2/h3-6,8H,7H2,1-2H3,(H,15,18)
InChIKeyXOPDSRULIATHQU-UHFFFAOYSA-N
XLogP1.27
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.27
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-methoxyphenyl)methyl]-1-methyl-5-nitroimidazole-2-carboxamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-1-methyl-5-nitroimidazole-2-carboxamide (CID 134147458) is N-[(3-methoxyphenyl)methyl]-1-methyl-5-nitroimidazole-2-carboxamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-1-methyl-5-nitroimidazole-2-carboxamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-1-methyl-5-nitroimidazole-2-carboxamide is COc1cccc(CNC(=O)c2ncc([N+](=O)[O-])n2C)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-1-methyl-5-nitroimidazole-2-carboxamide?
The InChIKey is XOPDSRULIATHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-16-11(17(19)20)8-14-12(16)13(18)15-7-9-4-3-5-10(6-9)21-2/h3-6,8H,7H2,1-2H3,(H,15,18).
What are the key properties of N-[(3-methoxyphenyl)methyl]-1-methyl-5-nitroimidazole-2-carboxamide?
N-[(3-methoxyphenyl)methyl]-1-methyl-5-nitroimidazole-2-carboxamide has a molecular weight of 290.28 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-1-methyl-5-nitroimidazole-2-carboxamide is sourced from PubChem (CID 134147458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).