3-chloro-4-(6-chloro-1,3-benzoxazol-2-yl)aniline

C13H8Cl2N2O — CID 81434311

IUPAC3-chloro-4-(6-chloro-1,3-benzoxazol-2-yl)aniline
SMILESNc1ccc(-c2nc3ccc(Cl)cc3o2)c(Cl)c1
InChIInChI=1S/C13H8Cl2N2O/c14-7-1-4-11-12(5-7)18-13(17-11)9-3-2-8(16)6-10(9)15/h1-6H,16H2
InChIKeyKNQXREVBCUTAIG-UHFFFAOYSA-N
MW279.13 g/mol
LogP4.38
Rot. Bonds1

About 3-chloro-4-(6-chloro-1,3-benzoxazol-2-yl)aniline

3-chloro-4-(6-chloro-1,3-benzoxazol-2-yl)aniline (PubChem CID 81434311) has the molecular formula C13H8Cl2N2O and a molecular weight of 279.13 g/mol. Its IUPAC name is 3-chloro-4-(6-chloro-1,3-benzoxazol-2-yl)aniline.

Molecular Properties

Compound Name3-chloro-4-(6-chloro-1,3-benzoxazol-2-yl)aniline
PubChem CID81434311
Molecular FormulaC13H8Cl2N2O
Molecular Weight279.13 g/mol
Exact Mass278.00
IUPAC Name3-chloro-4-(6-chloro-1,3-benzoxazol-2-yl)aniline
SMILESNc1ccc(-c2nc3ccc(Cl)cc3o2)c(Cl)c1
InChIInChI=1S/C13H8Cl2N2O/c14-7-1-4-11-12(5-7)18-13(17-11)9-3-2-8(16)6-10(9)15/h1-6H,16H2
InChIKeyKNQXREVBCUTAIG-UHFFFAOYSA-N
XLogP4.38
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.13
LogP ≤ 54.38
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-4-(6-chloro-1,3-benzoxazol-2-yl)aniline?
The IUPAC name of 3-chloro-4-(6-chloro-1,3-benzoxazol-2-yl)aniline (CID 81434311) is 3-chloro-4-(6-chloro-1,3-benzoxazol-2-yl)aniline.
What is the SMILES notation for 3-chloro-4-(6-chloro-1,3-benzoxazol-2-yl)aniline?
The canonical SMILES for 3-chloro-4-(6-chloro-1,3-benzoxazol-2-yl)aniline is Nc1ccc(-c2nc3ccc(Cl)cc3o2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(6-chloro-1,3-benzoxazol-2-yl)aniline?
The InChIKey is KNQXREVBCUTAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2N2O/c14-7-1-4-11-12(5-7)18-13(17-11)9-3-2-8(16)6-10(9)15/h1-6H,16H2.
What are the key properties of 3-chloro-4-(6-chloro-1,3-benzoxazol-2-yl)aniline?
3-chloro-4-(6-chloro-1,3-benzoxazol-2-yl)aniline has a molecular weight of 279.13 g/mol, XLogP of 4.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(6-chloro-1,3-benzoxazol-2-yl)aniline is sourced from PubChem (CID 81434311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).