4-bromo-3-(6-chloro-1-cyclopropylbenzimidazol-2-yl)aniline

C16H13BrClN3 — CID 115473276

IUPAC4-bromo-3-(6-chloro-1-cyclopropylbenzimidazol-2-yl)aniline
SMILESNc1ccc(Br)c(-c2nc3ccc(Cl)cc3n2C2CC2)c1
InChIInChI=1S/C16H13BrClN3/c17-13-5-2-10(19)8-12(13)16-20-14-6-1-9(18)7-15(14)21(16)11-3-4-11/h1-2,5-8,11H,3-4,19H2
InChIKeyMYPJYRAGBDDXKU-UHFFFAOYSA-N
MW362.66 g/mol
LogP5.04
Rot. Bonds2

About 4-bromo-3-(6-chloro-1-cyclopropylbenzimidazol-2-yl)aniline

4-bromo-3-(6-chloro-1-cyclopropylbenzimidazol-2-yl)aniline (PubChem CID 115473276) has the molecular formula C16H13BrClN3 and a molecular weight of 362.66 g/mol. Its IUPAC name is 4-bromo-3-(6-chloro-1-cyclopropylbenzimidazol-2-yl)aniline.

Molecular Properties

Compound Name4-bromo-3-(6-chloro-1-cyclopropylbenzimidazol-2-yl)aniline
PubChem CID115473276
Molecular FormulaC16H13BrClN3
Molecular Weight362.66 g/mol
Exact Mass361.00
IUPAC Name4-bromo-3-(6-chloro-1-cyclopropylbenzimidazol-2-yl)aniline
SMILESNc1ccc(Br)c(-c2nc3ccc(Cl)cc3n2C2CC2)c1
InChIInChI=1S/C16H13BrClN3/c17-13-5-2-10(19)8-12(13)16-20-14-6-1-9(18)7-15(14)21(16)11-3-4-11/h1-2,5-8,11H,3-4,19H2
InChIKeyMYPJYRAGBDDXKU-UHFFFAOYSA-N
XLogP5.04
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.66
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(6-chloro-1-cyclopropylbenzimidazol-2-yl)aniline?
The IUPAC name of 4-bromo-3-(6-chloro-1-cyclopropylbenzimidazol-2-yl)aniline (CID 115473276) is 4-bromo-3-(6-chloro-1-cyclopropylbenzimidazol-2-yl)aniline.
What is the SMILES notation for 4-bromo-3-(6-chloro-1-cyclopropylbenzimidazol-2-yl)aniline?
The canonical SMILES for 4-bromo-3-(6-chloro-1-cyclopropylbenzimidazol-2-yl)aniline is Nc1ccc(Br)c(-c2nc3ccc(Cl)cc3n2C2CC2)c1.
What is the InChIKey of 4-bromo-3-(6-chloro-1-cyclopropylbenzimidazol-2-yl)aniline?
The InChIKey is MYPJYRAGBDDXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClN3/c17-13-5-2-10(19)8-12(13)16-20-14-6-1-9(18)7-15(14)21(16)11-3-4-11/h1-2,5-8,11H,3-4,19H2.
What are the key properties of 4-bromo-3-(6-chloro-1-cyclopropylbenzimidazol-2-yl)aniline?
4-bromo-3-(6-chloro-1-cyclopropylbenzimidazol-2-yl)aniline has a molecular weight of 362.66 g/mol, XLogP of 5.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(6-chloro-1-cyclopropylbenzimidazol-2-yl)aniline is sourced from PubChem (CID 115473276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).