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

C14H9ClN2O4 — CID 11162522

IUPAC2-[(4-chlorophenoxy)methyl]-6-nitro-1,3-benzoxazole
SMILESO=[N+]([O-])c1ccc2nc(COc3ccc(Cl)cc3)oc2c1
InChIInChI=1S/C14H9ClN2O4/c15-9-1-4-11(5-2-9)20-8-14-16-12-6-3-10(17(18)19)7-13(12)21-14/h1-7H,8H2
InChIKeyDIHNASKOHFAOLF-UHFFFAOYSA-N
MW304.69 g/mol
LogP3.97
Rot. Bonds4

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

2-[(4-chlorophenoxy)methyl]-6-nitro-1,3-benzoxazole (PubChem CID 11162522) has the molecular formula C14H9ClN2O4 and a molecular weight of 304.69 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]-6-nitro-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(4-chlorophenoxy)methyl]-6-nitro-1,3-benzoxazole
PubChem CID11162522
Molecular FormulaC14H9ClN2O4
Molecular Weight304.69 g/mol
Exact Mass304.03
IUPAC Name2-[(4-chlorophenoxy)methyl]-6-nitro-1,3-benzoxazole
SMILESO=[N+]([O-])c1ccc2nc(COc3ccc(Cl)cc3)oc2c1
InChIInChI=1S/C14H9ClN2O4/c15-9-1-4-11(5-2-9)20-8-14-16-12-6-3-10(17(18)19)7-13(12)21-14/h1-7H,8H2
InChIKeyDIHNASKOHFAOLF-UHFFFAOYSA-N
XLogP3.97
TPSA78.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.69
LogP ≤ 53.97
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenoxy)methyl]-6-nitro-1,3-benzoxazole?
The IUPAC name of 2-[(4-chlorophenoxy)methyl]-6-nitro-1,3-benzoxazole (CID 11162522) is 2-[(4-chlorophenoxy)methyl]-6-nitro-1,3-benzoxazole.
What is the SMILES notation for 2-[(4-chlorophenoxy)methyl]-6-nitro-1,3-benzoxazole?
The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-6-nitro-1,3-benzoxazole is O=[N+]([O-])c1ccc2nc(COc3ccc(Cl)cc3)oc2c1.
What is the InChIKey of 2-[(4-chlorophenoxy)methyl]-6-nitro-1,3-benzoxazole?
The InChIKey is DIHNASKOHFAOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2O4/c15-9-1-4-11(5-2-9)20-8-14-16-12-6-3-10(17(18)19)7-13(12)21-14/h1-7H,8H2.
What are the key properties of 2-[(4-chlorophenoxy)methyl]-6-nitro-1,3-benzoxazole?
2-[(4-chlorophenoxy)methyl]-6-nitro-1,3-benzoxazole has a molecular weight of 304.69 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenoxy)methyl]-6-nitro-1,3-benzoxazole is sourced from PubChem (CID 11162522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).