5-(2,4-dimethylimidazol-1-yl)-2-nitroaniline

C11H12N4O2 — CID 10082657

IUPAC5-(2,4-dimethylimidazol-1-yl)-2-nitroaniline
SMILESCc1cn(-c2ccc([N+](=O)[O-])c(N)c2)c(C)n1
InChIInChI=1S/C11H12N4O2/c1-7-6-14(8(2)13-7)9-3-4-11(15(16)17)10(12)5-9/h3-6H,12H2,1-2H3
InChIKeyVULZEPMAHKCJAH-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.98
Rot. Bonds2

About 5-(2,4-dimethylimidazol-1-yl)-2-nitroaniline

5-(2,4-dimethylimidazol-1-yl)-2-nitroaniline (PubChem CID 10082657) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is 5-(2,4-dimethylimidazol-1-yl)-2-nitroaniline.

Molecular Properties

Compound Name5-(2,4-dimethylimidazol-1-yl)-2-nitroaniline
PubChem CID10082657
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name5-(2,4-dimethylimidazol-1-yl)-2-nitroaniline
SMILESCc1cn(-c2ccc([N+](=O)[O-])c(N)c2)c(C)n1
InChIInChI=1S/C11H12N4O2/c1-7-6-14(8(2)13-7)9-3-4-11(15(16)17)10(12)5-9/h3-6H,12H2,1-2H3
InChIKeyVULZEPMAHKCJAH-UHFFFAOYSA-N
XLogP1.98
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.98
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

3-(2,4-dimethylimidazol-1-yl)aniline
CID 82512201
5-(benzimidazol-1-yl)-2-nitroaniline
CID 10354943
1-(3-amino-4-nitrophenyl)azetidin-3-amine
CID 106749879
2-nitro-5-[4-(trideuteriomethyl)piperazin-1-yl]aniline
CID 170549661
5-(4-ethylpiperazin-1-yl)-2-nitroaniline
CID 59845904
2-nitro-5-piperazin-4-ium-1-ylaniline
CID 7059955
3-amino-4-nitrophenol;ethane
CID 142035460
5-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-nitroaniline
CID 106751397
5-(1-methyltetrazol-5-yl)sulfanyl-2-nitroaniline
CID 106752169
5-[4-(2-methylpropyl)piperazin-1-yl]-2-nitroaniline
CID 106751657
5-[(3S)-3,4-dimethylpiperazin-1-yl]-2-nitroaniline
CID 21032416
5-(2,5-dimethylmorpholin-4-yl)-2-nitroaniline
CID 106751450

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dimethylimidazol-1-yl)-2-nitroaniline?
The IUPAC name of 5-(2,4-dimethylimidazol-1-yl)-2-nitroaniline (CID 10082657) is 5-(2,4-dimethylimidazol-1-yl)-2-nitroaniline.
What is the SMILES notation for 5-(2,4-dimethylimidazol-1-yl)-2-nitroaniline?
The canonical SMILES for 5-(2,4-dimethylimidazol-1-yl)-2-nitroaniline is Cc1cn(-c2ccc([N+](=O)[O-])c(N)c2)c(C)n1.
What is the InChIKey of 5-(2,4-dimethylimidazol-1-yl)-2-nitroaniline?
The InChIKey is VULZEPMAHKCJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-7-6-14(8(2)13-7)9-3-4-11(15(16)17)10(12)5-9/h3-6H,12H2,1-2H3.
What are the key properties of 5-(2,4-dimethylimidazol-1-yl)-2-nitroaniline?
5-(2,4-dimethylimidazol-1-yl)-2-nitroaniline has a molecular weight of 232.24 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dimethylimidazol-1-yl)-2-nitroaniline is sourced from PubChem (CID 10082657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).