5-chloro-2-[(4-chlorophenoxy)methyl]-6-nitro-1,3-benzoxazole

C14H8Cl2N2O4 — CID 11371183

IUPAC5-chloro-2-[(4-chlorophenoxy)methyl]-6-nitro-1,3-benzoxazole
SMILESO=[N+]([O-])c1cc2oc(COc3ccc(Cl)cc3)nc2cc1Cl
InChIInChI=1S/C14H8Cl2N2O4/c15-8-1-3-9(4-2-8)21-7-14-17-11-5-10(16)12(18(19)20)6-13(11)22-14/h1-6H,7H2
InChIKeyCCONYDGVYKEIKS-UHFFFAOYSA-N
MW339.13 g/mol
LogP4.62
Rot. Bonds4

About 5-chloro-2-[(4-chlorophenoxy)methyl]-6-nitro-1,3-benzoxazole

5-chloro-2-[(4-chlorophenoxy)methyl]-6-nitro-1,3-benzoxazole (PubChem CID 11371183) has the molecular formula C14H8Cl2N2O4 and a molecular weight of 339.13 g/mol. Its IUPAC name is 5-chloro-2-[(4-chlorophenoxy)methyl]-6-nitro-1,3-benzoxazole.

Molecular Properties

Compound Name5-chloro-2-[(4-chlorophenoxy)methyl]-6-nitro-1,3-benzoxazole
PubChem CID11371183
Molecular FormulaC14H8Cl2N2O4
Molecular Weight339.13 g/mol
Exact Mass337.99
IUPAC Name5-chloro-2-[(4-chlorophenoxy)methyl]-6-nitro-1,3-benzoxazole
SMILESO=[N+]([O-])c1cc2oc(COc3ccc(Cl)cc3)nc2cc1Cl
InChIInChI=1S/C14H8Cl2N2O4/c15-8-1-3-9(4-2-8)21-7-14-17-11-5-10(16)12(18(19)20)6-13(11)22-14/h1-6H,7H2
InChIKeyCCONYDGVYKEIKS-UHFFFAOYSA-N
XLogP4.62
TPSA78.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.13
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-chloro-2-[(4-chlorophenoxy)methyl]-6-nitro-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-2-[(4-chlorophenoxy)methyl]-6-nitro-1,3-benzoxazole?
The IUPAC name of 5-chloro-2-[(4-chlorophenoxy)methyl]-6-nitro-1,3-benzoxazole (CID 11371183) is 5-chloro-2-[(4-chlorophenoxy)methyl]-6-nitro-1,3-benzoxazole.
What is the SMILES notation for 5-chloro-2-[(4-chlorophenoxy)methyl]-6-nitro-1,3-benzoxazole?
The canonical SMILES for 5-chloro-2-[(4-chlorophenoxy)methyl]-6-nitro-1,3-benzoxazole is O=[N+]([O-])c1cc2oc(COc3ccc(Cl)cc3)nc2cc1Cl.
What is the InChIKey of 5-chloro-2-[(4-chlorophenoxy)methyl]-6-nitro-1,3-benzoxazole?
The InChIKey is CCONYDGVYKEIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2N2O4/c15-8-1-3-9(4-2-8)21-7-14-17-11-5-10(16)12(18(19)20)6-13(11)22-14/h1-6H,7H2.
What are the key properties of 5-chloro-2-[(4-chlorophenoxy)methyl]-6-nitro-1,3-benzoxazole?
5-chloro-2-[(4-chlorophenoxy)methyl]-6-nitro-1,3-benzoxazole has a molecular weight of 339.13 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(4-chlorophenoxy)methyl]-6-nitro-1,3-benzoxazole is sourced from PubChem (CID 11371183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).