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

C10H9ClN2O3 — CID 5260633

IUPAC5-chloro-6-nitro-2-propyl-1,3-benzoxazole
SMILESCCCc1nc2cc(Cl)c([N+](=O)[O-])cc2o1
InChIInChI=1S/C10H9ClN2O3/c1-2-3-10-12-7-4-6(11)8(13(14)15)5-9(7)16-10/h4-5H,2-3H2,1H3
InChIKeyDLWXAHKMEYVCBJ-UHFFFAOYSA-N
MW240.65 g/mol
LogP3.34
Rot. Bonds3

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

5-chloro-6-nitro-2-propyl-1,3-benzoxazole (PubChem CID 5260633) has the molecular formula C10H9ClN2O3 and a molecular weight of 240.65 g/mol. Its IUPAC name is 5-chloro-6-nitro-2-propyl-1,3-benzoxazole.

Molecular Properties

Compound Name5-chloro-6-nitro-2-propyl-1,3-benzoxazole
PubChem CID5260633
Molecular FormulaC10H9ClN2O3
Molecular Weight240.65 g/mol
Exact Mass240.03
IUPAC Name5-chloro-6-nitro-2-propyl-1,3-benzoxazole
SMILESCCCc1nc2cc(Cl)c([N+](=O)[O-])cc2o1
InChIInChI=1S/C10H9ClN2O3/c1-2-3-10-12-7-4-6(11)8(13(14)15)5-9(7)16-10/h4-5H,2-3H2,1H3
InChIKeyDLWXAHKMEYVCBJ-UHFFFAOYSA-N
XLogP3.34
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.65
LogP ≤ 53.34
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'}

Analyze 5-chloro-6-nitro-2-propyl-1,3-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-nitro-2-propyl-1,3-benzoxazole?
The IUPAC name of 5-chloro-6-nitro-2-propyl-1,3-benzoxazole (CID 5260633) is 5-chloro-6-nitro-2-propyl-1,3-benzoxazole.
What is the SMILES notation for 5-chloro-6-nitro-2-propyl-1,3-benzoxazole?
The canonical SMILES for 5-chloro-6-nitro-2-propyl-1,3-benzoxazole is CCCc1nc2cc(Cl)c([N+](=O)[O-])cc2o1.
What is the InChIKey of 5-chloro-6-nitro-2-propyl-1,3-benzoxazole?
The InChIKey is DLWXAHKMEYVCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O3/c1-2-3-10-12-7-4-6(11)8(13(14)15)5-9(7)16-10/h4-5H,2-3H2,1H3.
What are the key properties of 5-chloro-6-nitro-2-propyl-1,3-benzoxazole?
5-chloro-6-nitro-2-propyl-1,3-benzoxazole has a molecular weight of 240.65 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-nitro-2-propyl-1,3-benzoxazole is sourced from PubChem (CID 5260633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).