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

C13H9ClN2O — CID 721056

IUPAC3-(5-chloro-1,3-benzoxazol-2-yl)aniline
SMILESNc1cccc(-c2nc3cc(Cl)ccc3o2)c1
InChIInChI=1S/C13H9ClN2O/c14-9-4-5-12-11(7-9)16-13(17-12)8-2-1-3-10(15)6-8/h1-7H,15H2
InChIKeyQZWFTMFERGNVLX-UHFFFAOYSA-N
MW244.68 g/mol
LogP3.73
Rot. Bonds1

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

3-(5-chloro-1,3-benzoxazol-2-yl)aniline (PubChem CID 721056) has the molecular formula C13H9ClN2O and a molecular weight of 244.68 g/mol. Its IUPAC name is 3-(5-chloro-1,3-benzoxazol-2-yl)aniline.

Molecular Properties

Compound Name3-(5-chloro-1,3-benzoxazol-2-yl)aniline
PubChem CID721056
Molecular FormulaC13H9ClN2O
Molecular Weight244.68 g/mol
Exact Mass244.04
IUPAC Name3-(5-chloro-1,3-benzoxazol-2-yl)aniline
SMILESNc1cccc(-c2nc3cc(Cl)ccc3o2)c1
InChIInChI=1S/C13H9ClN2O/c14-9-4-5-12-11(7-9)16-13(17-12)8-2-1-3-10(15)6-8/h1-7H,15H2
InChIKeyQZWFTMFERGNVLX-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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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1,3-benzoxazol-2-yl)aniline?
The IUPAC name of 3-(5-chloro-1,3-benzoxazol-2-yl)aniline (CID 721056) is 3-(5-chloro-1,3-benzoxazol-2-yl)aniline.
What is the SMILES notation for 3-(5-chloro-1,3-benzoxazol-2-yl)aniline?
The canonical SMILES for 3-(5-chloro-1,3-benzoxazol-2-yl)aniline is Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1.
What is the InChIKey of 3-(5-chloro-1,3-benzoxazol-2-yl)aniline?
The InChIKey is QZWFTMFERGNVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O/c14-9-4-5-12-11(7-9)16-13(17-12)8-2-1-3-10(15)6-8/h1-7H,15H2.
What are the key properties of 3-(5-chloro-1,3-benzoxazol-2-yl)aniline?
3-(5-chloro-1,3-benzoxazol-2-yl)aniline 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 3-(5-chloro-1,3-benzoxazol-2-yl)aniline is sourced from PubChem (CID 721056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).