2-(3-chlorophenyl)-1,3-benzoxazol-5-amine

C13H9ClN2O — CID 721061

IUPAC2-(3-chlorophenyl)-1,3-benzoxazol-5-amine
SMILESNc1ccc2oc(-c3cccc(Cl)c3)nc2c1
InChIInChI=1S/C13H9ClN2O/c14-9-3-1-2-8(6-9)13-16-11-7-10(15)4-5-12(11)17-13/h1-7H,15H2
InChIKeyXJHAVALWFPKQEE-UHFFFAOYSA-N
MW244.68 g/mol
LogP3.73
Rot. Bonds1

About 2-(3-chlorophenyl)-1,3-benzoxazol-5-amine

2-(3-chlorophenyl)-1,3-benzoxazol-5-amine (PubChem CID 721061) has the molecular formula C13H9ClN2O and a molecular weight of 244.68 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-(3-chlorophenyl)-1,3-benzoxazol-5-amine
PubChem CID721061
Molecular FormulaC13H9ClN2O
Molecular Weight244.68 g/mol
Exact Mass244.04
IUPAC Name2-(3-chlorophenyl)-1,3-benzoxazol-5-amine
SMILESNc1ccc2oc(-c3cccc(Cl)c3)nc2c1
InChIInChI=1S/C13H9ClN2O/c14-9-3-1-2-8(6-9)13-16-11-7-10(15)4-5-12(11)17-13/h1-7H,15H2
InChIKeyXJHAVALWFPKQEE-UHFFFAOYSA-N
XLogP3.73
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.68
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(5-amino-1,3-benzoxazol-2-yl)phenol
CID 131880958
5-chloro-2-(3-chlorophenyl)-1,3-benzoxazol-6-amine
CID 115539701
2-[3-(3-chlorophenyl)phenyl]-1,3-benzoxazole
CID 166583056
7-chloro-2-(3-chlorophenyl)-1,3-benzoxazol-5-amine
CID 94980359
1-[2-(3-chlorophenyl)-1,3-benzoxazol-5-yl]-N-methylmethanamine
CID 82357642
2-pyridin-4-yl-1,3-benzoxazol-5-amine
CID 736009
4-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]aniline
CID 67334689
6-(3-chlorophenyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazole
CID 140533892
2-(1-methylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine
CID 100817982
3-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]aniline
CID 22060846
N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]formamide
CID 168652707
4-(5-phenyl-1,3-benzoxazol-2-yl)aniline
CID 3933123

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-1,3-benzoxazol-5-amine?
The IUPAC name of 2-(3-chlorophenyl)-1,3-benzoxazol-5-amine (CID 721061) is 2-(3-chlorophenyl)-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-(3-chlorophenyl)-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-(3-chlorophenyl)-1,3-benzoxazol-5-amine is Nc1ccc2oc(-c3cccc(Cl)c3)nc2c1.
What is the InChIKey of 2-(3-chlorophenyl)-1,3-benzoxazol-5-amine?
The InChIKey is XJHAVALWFPKQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O/c14-9-3-1-2-8(6-9)13-16-11-7-10(15)4-5-12(11)17-13/h1-7H,15H2.
What are the key properties of 2-(3-chlorophenyl)-1,3-benzoxazol-5-amine?
2-(3-chlorophenyl)-1,3-benzoxazol-5-amine has a molecular weight of 244.68 g/mol, XLogP of 3.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-1,3-benzoxazol-5-amine is sourced from PubChem (CID 721061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).