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

C8H5ClN2O3 — CID 2764455

IUPAC5-chloro-2-methyl-6-nitro-1,3-benzoxazole
SMILESCc1nc2cc(Cl)c([N+](=O)[O-])cc2o1
InChIInChI=1S/C8H5ClN2O3/c1-4-10-6-2-5(9)7(11(12)13)3-8(6)14-4/h2-3H,1H3
InChIKeyHLNUPKJPTAHIEV-UHFFFAOYSA-N
MW212.59 g/mol
LogP2.70
Rot. Bonds1

About 5-chloro-2-methyl-6-nitro-1,3-benzoxazole

5-chloro-2-methyl-6-nitro-1,3-benzoxazole (PubChem CID 2764455) has the molecular formula C8H5ClN2O3 and a molecular weight of 212.59 g/mol. Its IUPAC name is 5-chloro-2-methyl-6-nitro-1,3-benzoxazole.

Molecular Properties

Compound Name5-chloro-2-methyl-6-nitro-1,3-benzoxazole
PubChem CID2764455
Molecular FormulaC8H5ClN2O3
Molecular Weight212.59 g/mol
Exact Mass212.00
IUPAC Name5-chloro-2-methyl-6-nitro-1,3-benzoxazole
SMILESCc1nc2cc(Cl)c([N+](=O)[O-])cc2o1
InChIInChI=1S/C8H5ClN2O3/c1-4-10-6-2-5(9)7(11(12)13)3-8(6)14-4/h2-3H,1H3
InChIKeyHLNUPKJPTAHIEV-UHFFFAOYSA-N
XLogP2.70
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.59
LogP ≤ 52.70
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 5-chloro-2-methyl-6-nitro-1,3-benzoxazole?
The IUPAC name of 5-chloro-2-methyl-6-nitro-1,3-benzoxazole (CID 2764455) is 5-chloro-2-methyl-6-nitro-1,3-benzoxazole.
What is the SMILES notation for 5-chloro-2-methyl-6-nitro-1,3-benzoxazole?
The canonical SMILES for 5-chloro-2-methyl-6-nitro-1,3-benzoxazole is Cc1nc2cc(Cl)c([N+](=O)[O-])cc2o1.
What is the InChIKey of 5-chloro-2-methyl-6-nitro-1,3-benzoxazole?
The InChIKey is HLNUPKJPTAHIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2O3/c1-4-10-6-2-5(9)7(11(12)13)3-8(6)14-4/h2-3H,1H3.
What are the key properties of 5-chloro-2-methyl-6-nitro-1,3-benzoxazole?
5-chloro-2-methyl-6-nitro-1,3-benzoxazole has a molecular weight of 212.59 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-6-nitro-1,3-benzoxazole is sourced from PubChem (CID 2764455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).