4-(6-chloro-1-methylbenzimidazol-2-yl)-2-nitroaniline

C14H11ClN4O2 — CID 115472501

IUPAC4-(6-chloro-1-methylbenzimidazol-2-yl)-2-nitroaniline
SMILESCn1c(-c2ccc(N)c([N+](=O)[O-])c2)nc2ccc(Cl)cc21
InChIInChI=1S/C14H11ClN4O2/c1-18-13-7-9(15)3-5-11(13)17-14(18)8-2-4-10(16)12(6-8)19(20)21/h2-7H,16H2,1H3
InChIKeyOCHRIBKIEZCIOI-UHFFFAOYSA-N
MW302.72 g/mol
LogP3.38
Rot. Bonds2

About 4-(6-chloro-1-methylbenzimidazol-2-yl)-2-nitroaniline

4-(6-chloro-1-methylbenzimidazol-2-yl)-2-nitroaniline (PubChem CID 115472501) has the molecular formula C14H11ClN4O2 and a molecular weight of 302.72 g/mol. Its IUPAC name is 4-(6-chloro-1-methylbenzimidazol-2-yl)-2-nitroaniline.

Molecular Properties

Compound Name4-(6-chloro-1-methylbenzimidazol-2-yl)-2-nitroaniline
PubChem CID115472501
Molecular FormulaC14H11ClN4O2
Molecular Weight302.72 g/mol
Exact Mass302.06
IUPAC Name4-(6-chloro-1-methylbenzimidazol-2-yl)-2-nitroaniline
SMILESCn1c(-c2ccc(N)c([N+](=O)[O-])c2)nc2ccc(Cl)cc21
InChIInChI=1S/C14H11ClN4O2/c1-18-13-7-9(15)3-5-11(13)17-14(18)8-2-4-10(16)12(6-8)19(20)21/h2-7H,16H2,1H3
InChIKeyOCHRIBKIEZCIOI-UHFFFAOYSA-N
XLogP3.38
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.72
LogP ≤ 53.38
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

4-(4-chlorophenyl)-2-nitroaniline
CID 10776983
4-chloro-2-nitroaniline
CID 6979
6-chloro-1-methyl-2-phenylbenzimidazole
CID 12738431
4-(4-amino-3-nitrophenyl)-2-nitroaniline
CID 3106720
4-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-nitroaniline
CID 62722151
4-(1-methylpyrazol-3-yl)-2-nitroaniline
CID 129245750
1-methyl-2-[4-(1-methyl-5-nitrobenzimidazol-2-yl)phenyl]-5-nitrobenzimidazole
CID 138618315
4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-nitroaniline
CID 61278118
2-chloro-6-(6-chloro-1-methylbenzimidazol-2-yl)aniline
CID 107050019
2-(4-chlorophenyl)-1-hydroxy-6-nitrobenzimidazole
CID 1476973
5,6-dichloro-1-methyl-2-(2-nitrophenyl)benzimidazole
CID 134103285
4-(1,6-dimethylbenzimidazol-2-yl)aniline
CID 84628854

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-1-methylbenzimidazol-2-yl)-2-nitroaniline?
The IUPAC name of 4-(6-chloro-1-methylbenzimidazol-2-yl)-2-nitroaniline (CID 115472501) is 4-(6-chloro-1-methylbenzimidazol-2-yl)-2-nitroaniline.
What is the SMILES notation for 4-(6-chloro-1-methylbenzimidazol-2-yl)-2-nitroaniline?
The canonical SMILES for 4-(6-chloro-1-methylbenzimidazol-2-yl)-2-nitroaniline is Cn1c(-c2ccc(N)c([N+](=O)[O-])c2)nc2ccc(Cl)cc21.
What is the InChIKey of 4-(6-chloro-1-methylbenzimidazol-2-yl)-2-nitroaniline?
The InChIKey is OCHRIBKIEZCIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4O2/c1-18-13-7-9(15)3-5-11(13)17-14(18)8-2-4-10(16)12(6-8)19(20)21/h2-7H,16H2,1H3.
What are the key properties of 4-(6-chloro-1-methylbenzimidazol-2-yl)-2-nitroaniline?
4-(6-chloro-1-methylbenzimidazol-2-yl)-2-nitroaniline has a molecular weight of 302.72 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-1-methylbenzimidazol-2-yl)-2-nitroaniline is sourced from PubChem (CID 115472501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).