3-chloro-5-nitro-1,2-benzoxazole

C7H3ClN2O3 — CID 12591253

IUPAC3-chloro-5-nitro-1,2-benzoxazole
SMILESO=[N+]([O-])c1ccc2onc(Cl)c2c1
InChIInChI=1S/C7H3ClN2O3/c8-7-5-3-4(10(11)12)1-2-6(5)13-9-7/h1-3H
InChIKeyMXCYFQHELALNNO-UHFFFAOYSA-N
MW198.57 g/mol
LogP2.39
Rot. Bonds1

About 3-chloro-5-nitro-1,2-benzoxazole

3-chloro-5-nitro-1,2-benzoxazole (PubChem CID 12591253) has the molecular formula C7H3ClN2O3 and a molecular weight of 198.57 g/mol. Its IUPAC name is 3-chloro-5-nitro-1,2-benzoxazole.

Molecular Properties

Compound Name3-chloro-5-nitro-1,2-benzoxazole
PubChem CID12591253
Molecular FormulaC7H3ClN2O3
Molecular Weight198.57 g/mol
Exact Mass197.98
IUPAC Name3-chloro-5-nitro-1,2-benzoxazole
SMILESO=[N+]([O-])c1ccc2onc(Cl)c2c1
InChIInChI=1S/C7H3ClN2O3/c8-7-5-3-4(10(11)12)1-2-6(5)13-9-7/h1-3H
InChIKeyMXCYFQHELALNNO-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 3-chloro-5-nitro-1,2-benzoxazole?
The IUPAC name of 3-chloro-5-nitro-1,2-benzoxazole (CID 12591253) is 3-chloro-5-nitro-1,2-benzoxazole.
What is the SMILES notation for 3-chloro-5-nitro-1,2-benzoxazole?
The canonical SMILES for 3-chloro-5-nitro-1,2-benzoxazole is O=[N+]([O-])c1ccc2onc(Cl)c2c1.
What is the InChIKey of 3-chloro-5-nitro-1,2-benzoxazole?
The InChIKey is MXCYFQHELALNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClN2O3/c8-7-5-3-4(10(11)12)1-2-6(5)13-9-7/h1-3H.
What are the key properties of 3-chloro-5-nitro-1,2-benzoxazole?
3-chloro-5-nitro-1,2-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 3-chloro-5-nitro-1,2-benzoxazole is sourced from PubChem (CID 12591253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).