N-(1H-imidazol-2-ylmethyl)-5-(methylamino)-2-nitrobenzamide

C12H13N5O3 — CID 64525572

IUPACN-(1H-imidazol-2-ylmethyl)-5-(methylamino)-2-nitrobenzamide
SMILESCNc1ccc([N+](=O)[O-])c(C(=O)NCc2ncc[nH]2)c1
InChIInChI=1S/C12H13N5O3/c1-13-8-2-3-10(17(19)20)9(6-8)12(18)16-7-11-14-4-5-15-11/h2-6,13H,7H2,1H3,(H,14,15)(H,16,18)
InChIKeyCUDMZIGGFMHZFJ-UHFFFAOYSA-N
MW275.27 g/mol
LogP1.29
Rot. Bonds5

About N-(1H-imidazol-2-ylmethyl)-5-(methylamino)-2-nitrobenzamide

N-(1H-imidazol-2-ylmethyl)-5-(methylamino)-2-nitrobenzamide (PubChem CID 64525572) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is N-(1H-imidazol-2-ylmethyl)-5-(methylamino)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(1H-imidazol-2-ylmethyl)-5-(methylamino)-2-nitrobenzamide
PubChem CID64525572
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC NameN-(1H-imidazol-2-ylmethyl)-5-(methylamino)-2-nitrobenzamide
SMILESCNc1ccc([N+](=O)[O-])c(C(=O)NCc2ncc[nH]2)c1
InChIInChI=1S/C12H13N5O3/c1-13-8-2-3-10(17(19)20)9(6-8)12(18)16-7-11-14-4-5-15-11/h2-6,13H,7H2,1H3,(H,14,15)(H,16,18)
InChIKeyCUDMZIGGFMHZFJ-UHFFFAOYSA-N
XLogP1.29
TPSA112.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 51.29
H-Bond Donors ≤ 53
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'}

Analyze N-(1H-imidazol-2-ylmethyl)-5-(methylamino)-2-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(1H-imidazol-2-yl)ethyl]-5-methyl-2-nitrobenzamide
CID 115668378
5-(methylamino)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide
CID 62176174
4-fluoro-5-hydrazinyl-N-(1H-imidazol-2-ylmethyl)-2-nitrobenzamide
CID 64523214
2-amino-6-fluoro-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzamide
CID 107123216
2-fluoro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide
CID 64529688
4-(ethylamino)-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzamide
CID 64525971
5-(methylamino)-N-[3-(methylamino)-3-oxopropyl]-2-nitrobenzamide
CID 62174870
5-(methylamino)-N-(3-methylsulfonylpropyl)-2-nitrobenzamide
CID 62181569
5-hydrazinyl-2-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64525183
3,4-dichloro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide
CID 64532271
N-(cyclopentylmethyl)-5-(methylamino)-2-nitrobenzamide
CID 62168648
N-[2-(1H-imidazol-2-yl)ethyl]-2-nitrobenzamide
CID 115620304

Frequently Asked Questions

What is the IUPAC name of N-(1H-imidazol-2-ylmethyl)-5-(methylamino)-2-nitrobenzamide?
The IUPAC name of N-(1H-imidazol-2-ylmethyl)-5-(methylamino)-2-nitrobenzamide (CID 64525572) is N-(1H-imidazol-2-ylmethyl)-5-(methylamino)-2-nitrobenzamide.
What is the SMILES notation for N-(1H-imidazol-2-ylmethyl)-5-(methylamino)-2-nitrobenzamide?
The canonical SMILES for N-(1H-imidazol-2-ylmethyl)-5-(methylamino)-2-nitrobenzamide is CNc1ccc([N+](=O)[O-])c(C(=O)NCc2ncc[nH]2)c1.
What is the InChIKey of N-(1H-imidazol-2-ylmethyl)-5-(methylamino)-2-nitrobenzamide?
The InChIKey is CUDMZIGGFMHZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3/c1-13-8-2-3-10(17(19)20)9(6-8)12(18)16-7-11-14-4-5-15-11/h2-6,13H,7H2,1H3,(H,14,15)(H,16,18).
What are the key properties of N-(1H-imidazol-2-ylmethyl)-5-(methylamino)-2-nitrobenzamide?
N-(1H-imidazol-2-ylmethyl)-5-(methylamino)-2-nitrobenzamide has a molecular weight of 275.27 g/mol, XLogP of 1.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-2-ylmethyl)-5-(methylamino)-2-nitrobenzamide is sourced from PubChem (CID 64525572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).