4-chloro-2-(1H-imidazol-2-yl)aniline

C9H8ClN3 — CID 55254071

IUPAC4-chloro-2-(1H-imidazol-2-yl)aniline
SMILESNc1ccc(Cl)cc1-c1ncc[nH]1
InChIInChI=1S/C9H8ClN3/c10-6-1-2-8(11)7(5-6)9-12-3-4-13-9/h1-5H,11H2,(H,12,13)
InChIKeyBXTRHGNDTSAOLF-UHFFFAOYSA-N
MW193.64 g/mol
LogP2.31
Rot. Bonds1

About 4-chloro-2-(1H-imidazol-2-yl)aniline

4-chloro-2-(1H-imidazol-2-yl)aniline (PubChem CID 55254071) has the molecular formula C9H8ClN3 and a molecular weight of 193.64 g/mol. Its IUPAC name is 4-chloro-2-(1H-imidazol-2-yl)aniline.

Molecular Properties

Compound Name4-chloro-2-(1H-imidazol-2-yl)aniline
PubChem CID55254071
Molecular FormulaC9H8ClN3
Molecular Weight193.64 g/mol
Exact Mass193.04
IUPAC Name4-chloro-2-(1H-imidazol-2-yl)aniline
SMILESNc1ccc(Cl)cc1-c1ncc[nH]1
InChIInChI=1S/C9H8ClN3/c10-6-1-2-8(11)7(5-6)9-12-3-4-13-9/h1-5H,11H2,(H,12,13)
InChIKeyBXTRHGNDTSAOLF-UHFFFAOYSA-N
XLogP2.31
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.64
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-chloro-2-(1H-imidazol-2-yl)aniline?
The IUPAC name of 4-chloro-2-(1H-imidazol-2-yl)aniline (CID 55254071) is 4-chloro-2-(1H-imidazol-2-yl)aniline.
What is the SMILES notation for 4-chloro-2-(1H-imidazol-2-yl)aniline?
The canonical SMILES for 4-chloro-2-(1H-imidazol-2-yl)aniline is Nc1ccc(Cl)cc1-c1ncc[nH]1.
What is the InChIKey of 4-chloro-2-(1H-imidazol-2-yl)aniline?
The InChIKey is BXTRHGNDTSAOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3/c10-6-1-2-8(11)7(5-6)9-12-3-4-13-9/h1-5H,11H2,(H,12,13).
What are the key properties of 4-chloro-2-(1H-imidazol-2-yl)aniline?
4-chloro-2-(1H-imidazol-2-yl)aniline has a molecular weight of 193.64 g/mol, XLogP of 2.31, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(1H-imidazol-2-yl)aniline is sourced from PubChem (CID 55254071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).