5-methyl-N-[(3-methylimidazol-4-yl)methyl]-2-nitroaniline

C12H14N4O2 — CID 112557601

IUPAC5-methyl-N-[(3-methylimidazol-4-yl)methyl]-2-nitroaniline
SMILESCc1ccc([N+](=O)[O-])c(NCc2cncn2C)c1
InChIInChI=1S/C12H14N4O2/c1-9-3-4-12(16(17)18)11(5-9)14-7-10-6-13-8-15(10)2/h3-6,8,14H,7H2,1-2H3
InChIKeyKDDKKBOEVJRERQ-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.25
Rot. Bonds4

About 5-methyl-N-[(3-methylimidazol-4-yl)methyl]-2-nitroaniline

5-methyl-N-[(3-methylimidazol-4-yl)methyl]-2-nitroaniline (PubChem CID 112557601) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 5-methyl-N-[(3-methylimidazol-4-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name5-methyl-N-[(3-methylimidazol-4-yl)methyl]-2-nitroaniline
PubChem CID112557601
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name5-methyl-N-[(3-methylimidazol-4-yl)methyl]-2-nitroaniline
SMILESCc1ccc([N+](=O)[O-])c(NCc2cncn2C)c1
InChIInChI=1S/C12H14N4O2/c1-9-3-4-12(16(17)18)11(5-9)14-7-10-6-13-8-15(10)2/h3-6,8,14H,7H2,1-2H3
InChIKeyKDDKKBOEVJRERQ-UHFFFAOYSA-N
XLogP2.25
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.25
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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Related Compounds

4-methyl-N-[(3-methylimidazol-4-yl)methyl]-2-nitroaniline
CID 66118933
3-[(3-methylimidazol-4-yl)methylamino]-4-nitrobenzoic acid
CID 172762433
5-methyl-2-nitro-N-(pyrimidin-5-ylmethyl)aniline
CID 112557598
5-methyl-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline
CID 82873278
2-[(3-methylimidazol-4-yl)methylamino]-5-nitrobenzonitrile
CID 66116638
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-5-methyl-2-nitroaniline
CID 104705466
5-methyl-2-nitro-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 115912414
4-methyl-2-[(5-methyl-2-nitroanilino)methyl]phenol
CID 115912338
CID 89060793
CID 89060793
[4-[(5-methyl-2-nitroanilino)methyl]phenyl]methanol
CID 107232360
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-nitroaniline
CID 112698368
3-methyl-4-nitro-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66131177

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[(3-methylimidazol-4-yl)methyl]-2-nitroaniline?
The IUPAC name of 5-methyl-N-[(3-methylimidazol-4-yl)methyl]-2-nitroaniline (CID 112557601) is 5-methyl-N-[(3-methylimidazol-4-yl)methyl]-2-nitroaniline.
What is the SMILES notation for 5-methyl-N-[(3-methylimidazol-4-yl)methyl]-2-nitroaniline?
The canonical SMILES for 5-methyl-N-[(3-methylimidazol-4-yl)methyl]-2-nitroaniline is Cc1ccc([N+](=O)[O-])c(NCc2cncn2C)c1.
What is the InChIKey of 5-methyl-N-[(3-methylimidazol-4-yl)methyl]-2-nitroaniline?
The InChIKey is KDDKKBOEVJRERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-9-3-4-12(16(17)18)11(5-9)14-7-10-6-13-8-15(10)2/h3-6,8,14H,7H2,1-2H3.
What are the key properties of 5-methyl-N-[(3-methylimidazol-4-yl)methyl]-2-nitroaniline?
5-methyl-N-[(3-methylimidazol-4-yl)methyl]-2-nitroaniline has a molecular weight of 246.27 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[(3-methylimidazol-4-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 112557601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).