3-chloro-2-(5,7-dichloro-1,3-benzoxazol-2-yl)aniline

C13H7Cl3N2O — CID 107676323

IUPAC3-chloro-2-(5,7-dichloro-1,3-benzoxazol-2-yl)aniline
SMILESNc1cccc(Cl)c1-c1nc2cc(Cl)cc(Cl)c2o1
InChIInChI=1S/C13H7Cl3N2O/c14-6-4-8(16)12-10(5-6)18-13(19-12)11-7(15)2-1-3-9(11)17/h1-5H,17H2
InChIKeyWAPNRKFNFRXJOV-UHFFFAOYSA-N
MW313.57 g/mol
LogP5.04
Rot. Bonds1

About 3-chloro-2-(5,7-dichloro-1,3-benzoxazol-2-yl)aniline

3-chloro-2-(5,7-dichloro-1,3-benzoxazol-2-yl)aniline (PubChem CID 107676323) has the molecular formula C13H7Cl3N2O and a molecular weight of 313.57 g/mol. Its IUPAC name is 3-chloro-2-(5,7-dichloro-1,3-benzoxazol-2-yl)aniline.

Molecular Properties

Compound Name3-chloro-2-(5,7-dichloro-1,3-benzoxazol-2-yl)aniline
PubChem CID107676323
Molecular FormulaC13H7Cl3N2O
Molecular Weight313.57 g/mol
Exact Mass311.96
IUPAC Name3-chloro-2-(5,7-dichloro-1,3-benzoxazol-2-yl)aniline
SMILESNc1cccc(Cl)c1-c1nc2cc(Cl)cc(Cl)c2o1
InChIInChI=1S/C13H7Cl3N2O/c14-6-4-8(16)12-10(5-6)18-13(19-12)11-7(15)2-1-3-9(11)17/h1-5H,17H2
InChIKeyWAPNRKFNFRXJOV-UHFFFAOYSA-N
XLogP5.04
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.57
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 3-chloro-2-(5,7-dichloro-1,3-benzoxazol-2-yl)aniline?
The IUPAC name of 3-chloro-2-(5,7-dichloro-1,3-benzoxazol-2-yl)aniline (CID 107676323) is 3-chloro-2-(5,7-dichloro-1,3-benzoxazol-2-yl)aniline.
What is the SMILES notation for 3-chloro-2-(5,7-dichloro-1,3-benzoxazol-2-yl)aniline?
The canonical SMILES for 3-chloro-2-(5,7-dichloro-1,3-benzoxazol-2-yl)aniline is Nc1cccc(Cl)c1-c1nc2cc(Cl)cc(Cl)c2o1.
What is the InChIKey of 3-chloro-2-(5,7-dichloro-1,3-benzoxazol-2-yl)aniline?
The InChIKey is WAPNRKFNFRXJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl3N2O/c14-6-4-8(16)12-10(5-6)18-13(19-12)11-7(15)2-1-3-9(11)17/h1-5H,17H2.
What are the key properties of 3-chloro-2-(5,7-dichloro-1,3-benzoxazol-2-yl)aniline?
3-chloro-2-(5,7-dichloro-1,3-benzoxazol-2-yl)aniline has a molecular weight of 313.57 g/mol, XLogP of 5.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(5,7-dichloro-1,3-benzoxazol-2-yl)aniline is sourced from PubChem (CID 107676323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).