N-(2-imidazol-1-ylethyl)-3-methyl-4-nitroaniline

C12H14N4O2 — CID 60969123

IUPACN-(2-imidazol-1-ylethyl)-3-methyl-4-nitroaniline
SMILESCc1cc(NCCn2ccnc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O2/c1-10-8-11(2-3-12(10)16(17)18)14-5-7-15-6-4-13-9-15/h2-4,6,8-9,14H,5,7H2,1H3
InChIKeyOHLQYZVQOUVXHG-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.21
Rot. Bonds5

About N-(2-imidazol-1-ylethyl)-3-methyl-4-nitroaniline

N-(2-imidazol-1-ylethyl)-3-methyl-4-nitroaniline (PubChem CID 60969123) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is N-(2-imidazol-1-ylethyl)-3-methyl-4-nitroaniline.

Molecular Properties

Compound NameN-(2-imidazol-1-ylethyl)-3-methyl-4-nitroaniline
PubChem CID60969123
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC NameN-(2-imidazol-1-ylethyl)-3-methyl-4-nitroaniline
SMILESCc1cc(NCCn2ccnc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O2/c1-10-8-11(2-3-12(10)16(17)18)14-5-7-15-6-4-13-9-15/h2-4,6,8-9,14H,5,7H2,1H3
InChIKeyOHLQYZVQOUVXHG-UHFFFAOYSA-N
XLogP2.21
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.21
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-fluoro-N-(2-imidazol-1-ylethyl)-5-methyl-2-nitroaniline
CID 103591574
N-(2-imidazol-1-ylethyl)-6-methyl-3-nitropyridin-2-amine
CID 81138480
N-(2-imidazol-1-ylethyl)-5-methyl-3-nitropyridin-2-amine
CID 66280700
N,N'-bis(3-methyl-4-nitrophenyl)propane-1,3-diamine
CID 58611252
2-N-(2-imidazol-1-ylethyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80808353
N-(3-imidazol-1-ylpropyl)-4-methyl-5-nitropyridin-2-amine
CID 79173030
5-bromo-4-fluoro-N-(2-imidazol-1-ylethyl)-2-nitroaniline
CID 116737020
2-chloro-N-(2-imidazol-1-ylethyl)-6-nitroaniline
CID 62084776
6-(2-imidazol-1-ylethylamino)-5-nitropyridine-2-carboxylic acid
CID 114403816
3-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline
CID 54893664
3-methyl-4-nitro-N-octylaniline
CID 55191806
N-[(2S)-3-imidazol-1-yl-2-methylpropyl]-4-methyl-5-nitropyridin-2-amine
CID 124505464

Frequently Asked Questions

What is the IUPAC name of N-(2-imidazol-1-ylethyl)-3-methyl-4-nitroaniline?
The IUPAC name of N-(2-imidazol-1-ylethyl)-3-methyl-4-nitroaniline (CID 60969123) is N-(2-imidazol-1-ylethyl)-3-methyl-4-nitroaniline.
What is the SMILES notation for N-(2-imidazol-1-ylethyl)-3-methyl-4-nitroaniline?
The canonical SMILES for N-(2-imidazol-1-ylethyl)-3-methyl-4-nitroaniline is Cc1cc(NCCn2ccnc2)ccc1[N+](=O)[O-].
What is the InChIKey of N-(2-imidazol-1-ylethyl)-3-methyl-4-nitroaniline?
The InChIKey is OHLQYZVQOUVXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-10-8-11(2-3-12(10)16(17)18)14-5-7-15-6-4-13-9-15/h2-4,6,8-9,14H,5,7H2,1H3.
What are the key properties of N-(2-imidazol-1-ylethyl)-3-methyl-4-nitroaniline?
N-(2-imidazol-1-ylethyl)-3-methyl-4-nitroaniline has a molecular weight of 246.27 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-imidazol-1-ylethyl)-3-methyl-4-nitroaniline is sourced from PubChem (CID 60969123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).