2-[(2-methylimidazol-1-yl)methyl]-6-nitroaniline

C11H12N4O2 — CID 107351714

IUPAC2-[(2-methylimidazol-1-yl)methyl]-6-nitroaniline
SMILESCc1nccn1Cc1cccc([N+](=O)[O-])c1N
InChIInChI=1S/C11H12N4O2/c1-8-13-5-6-14(8)7-9-3-2-4-10(11(9)12)15(16)17/h2-6H,7,12H2,1H3
InChIKeyPTDCRDSGGZZNHV-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.73
Rot. Bonds3

About 2-[(2-methylimidazol-1-yl)methyl]-6-nitroaniline

2-[(2-methylimidazol-1-yl)methyl]-6-nitroaniline (PubChem CID 107351714) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is 2-[(2-methylimidazol-1-yl)methyl]-6-nitroaniline.

Molecular Properties

Compound Name2-[(2-methylimidazol-1-yl)methyl]-6-nitroaniline
PubChem CID107351714
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name2-[(2-methylimidazol-1-yl)methyl]-6-nitroaniline
SMILESCc1nccn1Cc1cccc([N+](=O)[O-])c1N
InChIInChI=1S/C11H12N4O2/c1-8-13-5-6-14(8)7-9-3-2-4-10(11(9)12)15(16)17/h2-6H,7,12H2,1H3
InChIKeyPTDCRDSGGZZNHV-UHFFFAOYSA-N
XLogP1.73
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-2-[(2-methylimidazol-1-yl)methyl]-4-nitroaniline
CID 62208317
2-[(4-chloro-5-methylpyrazol-1-yl)methyl]-6-nitroaniline
CID 107351940
N,2-dimethyl-N-[3-(2-methylimidazol-1-yl)propyl]-6-nitroaniline
CID 133398109
2-[2-[(2-methylimidazol-1-yl)methyl]phenyl]acetamide
CID 146841548
2-(azocan-1-ylmethyl)-6-nitroaniline
CID 107350754
2-nitro-6-(1,2,4-triazol-1-ylmethyl)aniline
CID 107351729
2-[(2-ethylimidazol-1-yl)methyl]-N-methyl-6-nitroaniline
CID 107351853
N-[2-(2-methylimidazol-1-yl)ethyl]-2-nitroaniline
CID 134162278
N-methyl-1-[1-[(2-nitrophenyl)methyl]imidazol-2-yl]methanamine
CID 55048706
2-[(2,6-dimethylpiperidin-1-yl)methyl]-6-nitroaniline
CID 107350725
2-nitro-6-[(2-propan-2-ylimidazol-1-yl)methyl]benzoic acid
CID 104825593
2-nitro-6-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]aniline
CID 107351631

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylimidazol-1-yl)methyl]-6-nitroaniline?
The IUPAC name of 2-[(2-methylimidazol-1-yl)methyl]-6-nitroaniline (CID 107351714) is 2-[(2-methylimidazol-1-yl)methyl]-6-nitroaniline.
What is the SMILES notation for 2-[(2-methylimidazol-1-yl)methyl]-6-nitroaniline?
The canonical SMILES for 2-[(2-methylimidazol-1-yl)methyl]-6-nitroaniline is Cc1nccn1Cc1cccc([N+](=O)[O-])c1N.
What is the InChIKey of 2-[(2-methylimidazol-1-yl)methyl]-6-nitroaniline?
The InChIKey is PTDCRDSGGZZNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-8-13-5-6-14(8)7-9-3-2-4-10(11(9)12)15(16)17/h2-6H,7,12H2,1H3.
What are the key properties of 2-[(2-methylimidazol-1-yl)methyl]-6-nitroaniline?
2-[(2-methylimidazol-1-yl)methyl]-6-nitroaniline has a molecular weight of 232.24 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylimidazol-1-yl)methyl]-6-nitroaniline is sourced from PubChem (CID 107351714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).