6-chloro-4-iodo-1,2-benzoxazol-3-amine

C7H4ClIN2O — CID 171548030

IUPAC6-chloro-4-iodo-1,2-benzoxazol-3-amine
SMILESNc1noc2cc(Cl)cc(I)c12
InChIInChI=1S/C7H4ClIN2O/c8-3-1-4(9)6-5(2-3)12-11-7(6)10/h1-2H,(H2,10,11)
InChIKeyXSLQCGSBKHVETP-UHFFFAOYSA-N
MW294.48 g/mol
LogP2.67
Rot. Bonds

About 6-chloro-4-iodo-1,2-benzoxazol-3-amine

6-chloro-4-iodo-1,2-benzoxazol-3-amine (PubChem CID 171548030) has the molecular formula C7H4ClIN2O and a molecular weight of 294.48 g/mol. Its IUPAC name is 6-chloro-4-iodo-1,2-benzoxazol-3-amine.

Molecular Properties

Compound Name6-chloro-4-iodo-1,2-benzoxazol-3-amine
PubChem CID171548030
Molecular FormulaC7H4ClIN2O
Molecular Weight294.48 g/mol
Exact Mass293.91
IUPAC Name6-chloro-4-iodo-1,2-benzoxazol-3-amine
SMILESNc1noc2cc(Cl)cc(I)c12
InChIInChI=1S/C7H4ClIN2O/c8-3-1-4(9)6-5(2-3)12-11-7(6)10/h1-2H,(H2,10,11)
InChIKeyXSLQCGSBKHVETP-UHFFFAOYSA-N
XLogP2.67
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.48
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-iodo-1,2-benzoxazol-3-amine?
The IUPAC name of 6-chloro-4-iodo-1,2-benzoxazol-3-amine (CID 171548030) is 6-chloro-4-iodo-1,2-benzoxazol-3-amine.
What is the SMILES notation for 6-chloro-4-iodo-1,2-benzoxazol-3-amine?
The canonical SMILES for 6-chloro-4-iodo-1,2-benzoxazol-3-amine is Nc1noc2cc(Cl)cc(I)c12.
What is the InChIKey of 6-chloro-4-iodo-1,2-benzoxazol-3-amine?
The InChIKey is XSLQCGSBKHVETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClIN2O/c8-3-1-4(9)6-5(2-3)12-11-7(6)10/h1-2H,(H2,10,11).
What are the key properties of 6-chloro-4-iodo-1,2-benzoxazol-3-amine?
6-chloro-4-iodo-1,2-benzoxazol-3-amine has a molecular weight of 294.48 g/mol, XLogP of 2.67, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-iodo-1,2-benzoxazol-3-amine is sourced from PubChem (CID 171548030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).