6-chloro-2-nitro-1,3-benzoxazole

C7H3ClN2O3 — CID 130840630

IUPAC6-chloro-2-nitro-1,3-benzoxazole
SMILESO=[N+]([O-])c1nc2ccc(Cl)cc2o1
InChIInChI=1S/C7H3ClN2O3/c8-4-1-2-5-6(3-4)13-7(9-5)10(11)12/h1-3H
InChIKeyKYGVPGYYFPWTJU-UHFFFAOYSA-N
MW198.57 g/mol
LogP2.39
Rot. Bonds1

About 6-chloro-2-nitro-1,3-benzoxazole

6-chloro-2-nitro-1,3-benzoxazole (PubChem CID 130840630) has the molecular formula C7H3ClN2O3 and a molecular weight of 198.57 g/mol. Its IUPAC name is 6-chloro-2-nitro-1,3-benzoxazole.

Molecular Properties

Compound Name6-chloro-2-nitro-1,3-benzoxazole
PubChem CID130840630
Molecular FormulaC7H3ClN2O3
Molecular Weight198.57 g/mol
Exact Mass197.98
IUPAC Name6-chloro-2-nitro-1,3-benzoxazole
SMILESO=[N+]([O-])c1nc2ccc(Cl)cc2o1
InChIInChI=1S/C7H3ClN2O3/c8-4-1-2-5-6(3-4)13-7(9-5)10(11)12/h1-3H
InChIKeyKYGVPGYYFPWTJU-UHFFFAOYSA-N
XLogP2.39
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.57
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-nitro-1,3-benzoxazole?
The IUPAC name of 6-chloro-2-nitro-1,3-benzoxazole (CID 130840630) is 6-chloro-2-nitro-1,3-benzoxazole.
What is the SMILES notation for 6-chloro-2-nitro-1,3-benzoxazole?
The canonical SMILES for 6-chloro-2-nitro-1,3-benzoxazole is O=[N+]([O-])c1nc2ccc(Cl)cc2o1.
What is the InChIKey of 6-chloro-2-nitro-1,3-benzoxazole?
The InChIKey is KYGVPGYYFPWTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClN2O3/c8-4-1-2-5-6(3-4)13-7(9-5)10(11)12/h1-3H.
What are the key properties of 6-chloro-2-nitro-1,3-benzoxazole?
6-chloro-2-nitro-1,3-benzoxazole has a molecular weight of 198.57 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-nitro-1,3-benzoxazole is sourced from PubChem (CID 130840630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).