4-chloro-5-imidazol-1-ylbenzene-1,2-diamine

C9H9ClN4 — CID 10081805

IUPAC4-chloro-5-imidazol-1-ylbenzene-1,2-diamine
SMILESNc1cc(Cl)c(-n2ccnc2)cc1N
InChIInChI=1S/C9H9ClN4/c10-6-3-7(11)8(12)4-9(6)14-2-1-13-5-14/h1-5H,11-12H2
InChIKeyXVQAKAGZRIRDSE-UHFFFAOYSA-N
MW208.65 g/mol
LogP1.69
Rot. Bonds1

About 4-chloro-5-imidazol-1-ylbenzene-1,2-diamine

4-chloro-5-imidazol-1-ylbenzene-1,2-diamine (PubChem CID 10081805) has the molecular formula C9H9ClN4 and a molecular weight of 208.65 g/mol. Its IUPAC name is 4-chloro-5-imidazol-1-ylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-5-imidazol-1-ylbenzene-1,2-diamine
PubChem CID10081805
Molecular FormulaC9H9ClN4
Molecular Weight208.65 g/mol
Exact Mass208.05
IUPAC Name4-chloro-5-imidazol-1-ylbenzene-1,2-diamine
SMILESNc1cc(Cl)c(-n2ccnc2)cc1N
InChIInChI=1S/C9H9ClN4/c10-6-3-7(11)8(12)4-9(6)14-2-1-13-5-14/h1-5H,11-12H2
InChIKeyXVQAKAGZRIRDSE-UHFFFAOYSA-N
XLogP1.69
TPSA69.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.65
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-imidazol-1-yl-5-methylaniline
CID 115555169
3,4-di(imidazol-1-yl)aniline
CID 129289428
3-chloro-4-imidazol-1-ylbenzaldehyde
CID 23629424
2-imidazol-1-ylaniline;dihydrochloride
CID 46786017
1-[2-chloro-4-(2,4,6-trimethylphenyl)phenyl]imidazole
CID 70471993
5,8-di(imidazol-1-yl)quinoxaline
CID 132507181
1-[2,3-di(imidazol-1-yl)phenyl]imidazole
CID 141435532
1-[2-chloro-4-(1,3-dioxolan-2-yl)phenyl]imidazole
CID 141434391
2-(aminomethyl)-5-fluoro-4-imidazol-1-ylaniline
CID 82507077
3-amino-4-imidazol-1-ylbenzamide
CID 43448488
2-(3-chloro-4-imidazol-1-ylphenyl)propan-1-ol
CID 117345846
2,3,5-trichloro-6-imidazol-1-ylpyridine
CID 102752140

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-imidazol-1-ylbenzene-1,2-diamine?
The IUPAC name of 4-chloro-5-imidazol-1-ylbenzene-1,2-diamine (CID 10081805) is 4-chloro-5-imidazol-1-ylbenzene-1,2-diamine.
What is the SMILES notation for 4-chloro-5-imidazol-1-ylbenzene-1,2-diamine?
The canonical SMILES for 4-chloro-5-imidazol-1-ylbenzene-1,2-diamine is Nc1cc(Cl)c(-n2ccnc2)cc1N.
What is the InChIKey of 4-chloro-5-imidazol-1-ylbenzene-1,2-diamine?
The InChIKey is XVQAKAGZRIRDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4/c10-6-3-7(11)8(12)4-9(6)14-2-1-13-5-14/h1-5H,11-12H2.
What are the key properties of 4-chloro-5-imidazol-1-ylbenzene-1,2-diamine?
4-chloro-5-imidazol-1-ylbenzene-1,2-diamine has a molecular weight of 208.65 g/mol, XLogP of 1.69, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-imidazol-1-ylbenzene-1,2-diamine is sourced from PubChem (CID 10081805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).