2-[(2-ethylimidazol-1-yl)methyl]-N-methyl-6-nitroaniline

C13H16N4O2 — CID 107351853

IUPAC2-[(2-ethylimidazol-1-yl)methyl]-N-methyl-6-nitroaniline
SMILESCCc1nccn1Cc1cccc([N+](=O)[O-])c1NC
InChIInChI=1S/C13H16N4O2/c1-3-12-15-7-8-16(12)9-10-5-4-6-11(17(18)19)13(10)14-2/h4-8,14H,3,9H2,1-2H3
InChIKeyVZUKTZCJXXASPS-UHFFFAOYSA-N
MW260.30 g/mol
LogP2.44
Rot. Bonds5

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

2-[(2-ethylimidazol-1-yl)methyl]-N-methyl-6-nitroaniline (PubChem CID 107351853) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 2-[(2-ethylimidazol-1-yl)methyl]-N-methyl-6-nitroaniline.

Molecular Properties

Compound Name2-[(2-ethylimidazol-1-yl)methyl]-N-methyl-6-nitroaniline
PubChem CID107351853
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name2-[(2-ethylimidazol-1-yl)methyl]-N-methyl-6-nitroaniline
SMILESCCc1nccn1Cc1cccc([N+](=O)[O-])c1NC
InChIInChI=1S/C13H16N4O2/c1-3-12-15-7-8-16(12)9-10-5-4-6-11(17(18)19)13(10)14-2/h4-8,14H,3,9H2,1-2H3
InChIKeyVZUKTZCJXXASPS-UHFFFAOYSA-N
XLogP2.44
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.44
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

N-methyl-1-[1-[(2-nitrophenyl)methyl]imidazol-2-yl]methanamine
CID 55048706
5-methyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyrimidin-2-one
CID 107351893
4-methyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyridin-2-one
CID 107351884
N-methyl-2-nitro-6-[(4-nitroimidazol-1-yl)methyl]aniline
CID 107351765
N-[[1-[(2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-2-amine
CID 62221100
1-[[3-nitro-2-(propylamino)phenyl]methyl]imidazole-2-carbonitrile
CID 107351992
2-(1,3-dihydroisoindol-2-ylmethyl)-N-methyl-6-nitroaniline
CID 107351228
2-fluoro-6-nitro-N-[(1-propylimidazol-2-yl)methyl]aniline
CID 81310091
[2-[(2-ethylimidazol-1-yl)methyl]-4-nitrophenyl]hydrazine
CID 62244833
2-[(2-methylimidazol-1-yl)methyl]-6-nitroaniline
CID 107351714
N-methyl-2-nitro-6-[(4-propan-2-ylpiperidin-1-yl)methyl]aniline
CID 107351669
4-ethyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyrrolidin-2-one
CID 107351990

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethylimidazol-1-yl)methyl]-N-methyl-6-nitroaniline?
The IUPAC name of 2-[(2-ethylimidazol-1-yl)methyl]-N-methyl-6-nitroaniline (CID 107351853) is 2-[(2-ethylimidazol-1-yl)methyl]-N-methyl-6-nitroaniline.
What is the SMILES notation for 2-[(2-ethylimidazol-1-yl)methyl]-N-methyl-6-nitroaniline?
The canonical SMILES for 2-[(2-ethylimidazol-1-yl)methyl]-N-methyl-6-nitroaniline is CCc1nccn1Cc1cccc([N+](=O)[O-])c1NC.
What is the InChIKey of 2-[(2-ethylimidazol-1-yl)methyl]-N-methyl-6-nitroaniline?
The InChIKey is VZUKTZCJXXASPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-3-12-15-7-8-16(12)9-10-5-4-6-11(17(18)19)13(10)14-2/h4-8,14H,3,9H2,1-2H3.
What are the key properties of 2-[(2-ethylimidazol-1-yl)methyl]-N-methyl-6-nitroaniline?
2-[(2-ethylimidazol-1-yl)methyl]-N-methyl-6-nitroaniline has a molecular weight of 260.30 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethylimidazol-1-yl)methyl]-N-methyl-6-nitroaniline is sourced from PubChem (CID 107351853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).