2-chloro-N-(2-imidazol-1-ylethyl)-6-nitroaniline

C11H11ClN4O2 — CID 62084776

IUPAC2-chloro-N-(2-imidazol-1-ylethyl)-6-nitroaniline
SMILESO=[N+]([O-])c1cccc(Cl)c1NCCn1ccnc1
InChIInChI=1S/C11H11ClN4O2/c12-9-2-1-3-10(16(17)18)11(9)14-5-7-15-6-4-13-8-15/h1-4,6,8,14H,5,7H2
InChIKeyQZPHDZMMESQWHE-UHFFFAOYSA-N
MW266.69 g/mol
LogP2.56
Rot. Bonds5

About 2-chloro-N-(2-imidazol-1-ylethyl)-6-nitroaniline

2-chloro-N-(2-imidazol-1-ylethyl)-6-nitroaniline (PubChem CID 62084776) has the molecular formula C11H11ClN4O2 and a molecular weight of 266.69 g/mol. Its IUPAC name is 2-chloro-N-(2-imidazol-1-ylethyl)-6-nitroaniline.

Molecular Properties

Compound Name2-chloro-N-(2-imidazol-1-ylethyl)-6-nitroaniline
PubChem CID62084776
Molecular FormulaC11H11ClN4O2
Molecular Weight266.69 g/mol
Exact Mass266.06
IUPAC Name2-chloro-N-(2-imidazol-1-ylethyl)-6-nitroaniline
SMILESO=[N+]([O-])c1cccc(Cl)c1NCCn1ccnc1
InChIInChI=1S/C11H11ClN4O2/c12-9-2-1-3-10(16(17)18)11(9)14-5-7-15-6-4-13-8-15/h1-4,6,8,14H,5,7H2
InChIKeyQZPHDZMMESQWHE-UHFFFAOYSA-N
XLogP2.56
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.69
LogP ≤ 52.56
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

3-chloro-2-N-(2-imidazol-1-ylethyl)benzene-1,2-diamine
CID 61325720
3-chloro-2-(2-imidazol-1-ylethylamino)benzonitrile
CID 75484891
2-chloro-N-(2-imidazol-1-ylethyl)-3-nitrobenzamide
CID 115931104
2-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]-6-nitroaniline
CID 62084074
2-(2-chloro-6-nitroanilino)ethylazanium
CID 7111827
3-N-(2-imidazol-1-ylethyl)-2-nitrobenzene-1,3-diamine
CID 80804235
N-(2-imidazol-1-ylethyl)-3-methyl-4-nitroaniline
CID 60969123
1-[2-(2-nitrophenyl)ethyl]imidazole
CID 63811296
N-(2-imidazol-1-ylethyl)-6-methyl-3-nitropyridin-2-amine
CID 81138480
2-chloro-N-(3-methylbutyl)-6-nitroaniline
CID 62086211
2-N-(2-imidazol-1-ylethyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80808353
5-(2-chloro-6-nitroanilino)pentan-1-ol
CID 107318138

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-imidazol-1-ylethyl)-6-nitroaniline?
The IUPAC name of 2-chloro-N-(2-imidazol-1-ylethyl)-6-nitroaniline (CID 62084776) is 2-chloro-N-(2-imidazol-1-ylethyl)-6-nitroaniline.
What is the SMILES notation for 2-chloro-N-(2-imidazol-1-ylethyl)-6-nitroaniline?
The canonical SMILES for 2-chloro-N-(2-imidazol-1-ylethyl)-6-nitroaniline is O=[N+]([O-])c1cccc(Cl)c1NCCn1ccnc1.
What is the InChIKey of 2-chloro-N-(2-imidazol-1-ylethyl)-6-nitroaniline?
The InChIKey is QZPHDZMMESQWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O2/c12-9-2-1-3-10(16(17)18)11(9)14-5-7-15-6-4-13-8-15/h1-4,6,8,14H,5,7H2.
What are the key properties of 2-chloro-N-(2-imidazol-1-ylethyl)-6-nitroaniline?
2-chloro-N-(2-imidazol-1-ylethyl)-6-nitroaniline has a molecular weight of 266.69 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-imidazol-1-ylethyl)-6-nitroaniline is sourced from PubChem (CID 62084776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).