3-(5-chloro-1,3-benzoxazol-2-yl)benzene-1,2-diamine

C13H10ClN3O — CID 168953701

IUPAC3-(5-chloro-1,3-benzoxazol-2-yl)benzene-1,2-diamine
SMILESNc1cccc(-c2nc3cc(Cl)ccc3o2)c1N
InChIInChI=1S/C13H10ClN3O/c14-7-4-5-11-10(6-7)17-13(18-11)8-2-1-3-9(15)12(8)16/h1-6H,15-16H2
InChIKeySWLQESOBJRHHKP-UHFFFAOYSA-N
MW259.70 g/mol
LogP3.31
Rot. Bonds1

About 3-(5-chloro-1,3-benzoxazol-2-yl)benzene-1,2-diamine

3-(5-chloro-1,3-benzoxazol-2-yl)benzene-1,2-diamine (PubChem CID 168953701) has the molecular formula C13H10ClN3O and a molecular weight of 259.70 g/mol. Its IUPAC name is 3-(5-chloro-1,3-benzoxazol-2-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name3-(5-chloro-1,3-benzoxazol-2-yl)benzene-1,2-diamine
PubChem CID168953701
Molecular FormulaC13H10ClN3O
Molecular Weight259.70 g/mol
Exact Mass259.05
IUPAC Name3-(5-chloro-1,3-benzoxazol-2-yl)benzene-1,2-diamine
SMILESNc1cccc(-c2nc3cc(Cl)ccc3o2)c1N
InChIInChI=1S/C13H10ClN3O/c14-7-4-5-11-10(6-7)17-13(18-11)8-2-1-3-9(15)12(8)16/h1-6H,15-16H2
InChIKeySWLQESOBJRHHKP-UHFFFAOYSA-N
XLogP3.31
TPSA78.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.70
LogP ≤ 53.31
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

3-(5-chloro-1,3-benzoxazol-2-yl)naphthalen-2-amine
CID 28896820
2-(6-chloro-1,3-benzoxazol-2-yl)-6-methylaniline
CID 81433043
5-chloro-2-(2,5-dichlorophenyl)-1,3-benzoxazole
CID 95911053
3-(6-chloro-1,3-benzoxazol-2-yl)-2-methylaniline
CID 81433215
2-chloro-6-(5-methyl-1,3-benzoxazol-2-yl)aniline
CID 107051373
2-(3-chlorophenyl)-1,3-benzoxazol-5-amine
CID 721061
[2-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-phenylmethanone
CID 122383206
2-amino-6-(5-bromo-1,3-benzoxazol-2-yl)phenol
CID 136712813
5-chloro-2-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)aniline
CID 82720968
2-(5,7-dichloro-1,3-benzoxazol-2-yl)-6-fluoroaniline
CID 107676426
N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]propanamide
CID 5343935
2-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]isoindole-1,3-dione
CID 132797663

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1,3-benzoxazol-2-yl)benzene-1,2-diamine?
The IUPAC name of 3-(5-chloro-1,3-benzoxazol-2-yl)benzene-1,2-diamine (CID 168953701) is 3-(5-chloro-1,3-benzoxazol-2-yl)benzene-1,2-diamine.
What is the SMILES notation for 3-(5-chloro-1,3-benzoxazol-2-yl)benzene-1,2-diamine?
The canonical SMILES for 3-(5-chloro-1,3-benzoxazol-2-yl)benzene-1,2-diamine is Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1N.
What is the InChIKey of 3-(5-chloro-1,3-benzoxazol-2-yl)benzene-1,2-diamine?
The InChIKey is SWLQESOBJRHHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O/c14-7-4-5-11-10(6-7)17-13(18-11)8-2-1-3-9(15)12(8)16/h1-6H,15-16H2.
What are the key properties of 3-(5-chloro-1,3-benzoxazol-2-yl)benzene-1,2-diamine?
3-(5-chloro-1,3-benzoxazol-2-yl)benzene-1,2-diamine has a molecular weight of 259.70 g/mol, XLogP of 3.31, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1,3-benzoxazol-2-yl)benzene-1,2-diamine is sourced from PubChem (CID 168953701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).