2-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-5-nitroaniline

C12H14N4O2 — CID 62747454

IUPAC2-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-5-nitroaniline
SMILESCc1ccc([N+](=O)[O-])cc1NCc1nc[nH]c1C
InChIInChI=1S/C12H14N4O2/c1-8-3-4-10(16(17)18)5-11(8)13-6-12-9(2)14-7-15-12/h3-5,7,13H,6H2,1-2H3,(H,14,15)
InChIKeyNMQUKRHCXZPCKG-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.55
Rot. Bonds4

About 2-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-5-nitroaniline

2-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-5-nitroaniline (PubChem CID 62747454) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-5-nitroaniline.

Molecular Properties

Compound Name2-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-5-nitroaniline
PubChem CID62747454
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name2-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-5-nitroaniline
SMILESCc1ccc([N+](=O)[O-])cc1NCc1nc[nH]c1C
InChIInChI=1S/C12H14N4O2/c1-8-3-4-10(16(17)18)5-11(8)13-6-12-9(2)14-7-15-12/h3-5,7,13H,6H2,1-2H3,(H,14,15)
InChIKeyNMQUKRHCXZPCKG-UHFFFAOYSA-N
XLogP2.55
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.55
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'}

Analyze 2-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-5-nitroaniline 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

4-[(5-methyl-1H-imidazol-4-yl)methylamino]-3-nitrophenol
CID 62741557
N,4-dimethyl-3-[(5-methyl-1H-imidazol-4-yl)methylamino]benzamide
CID 62747820
N-(1H-indol-5-ylmethyl)-2-methyl-5-nitroaniline
CID 102909693
2-methyl-5-nitro-N-(3,3,3-trifluoropropyl)aniline
CID 63227359
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-5-nitroaniline
CID 103726722
2-methyl-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline
CID 64532051
actinium;2-(2-methyl-5-nitroanilino)ethylazanide
CID 21364796
N-[(3,4-difluorophenyl)methyl]-2-methyl-5-nitroaniline
CID 43425335
N-[(5-chlorofuran-2-yl)methyl]-2-methyl-5-nitroaniline
CID 60780449
2,6-difluoro-4-[(2-methyl-5-nitroanilino)methyl]phenol
CID 79882741
2,6-dibromo-4-[(2-methyl-5-nitroanilino)methyl]phenol
CID 107740595
2-methyl-5-nitro-N-[(1-propylimidazol-2-yl)methyl]aniline
CID 62955785

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-5-nitroaniline?
The IUPAC name of 2-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-5-nitroaniline (CID 62747454) is 2-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-5-nitroaniline.
What is the SMILES notation for 2-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-5-nitroaniline?
The canonical SMILES for 2-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-5-nitroaniline is Cc1ccc([N+](=O)[O-])cc1NCc1nc[nH]c1C.
What is the InChIKey of 2-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-5-nitroaniline?
The InChIKey is NMQUKRHCXZPCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-8-3-4-10(16(17)18)5-11(8)13-6-12-9(2)14-7-15-12/h3-5,7,13H,6H2,1-2H3,(H,14,15).
What are the key properties of 2-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-5-nitroaniline?
2-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-5-nitroaniline has a molecular weight of 246.27 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-5-nitroaniline is sourced from PubChem (CID 62747454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).