2-(3-chloro-4-methoxyphenyl)-7-methyl-5-nitro-1,3-benzoxazole

C15H11ClN2O4 — CID 95910867

IUPAC2-(3-chloro-4-methoxyphenyl)-7-methyl-5-nitro-1,3-benzoxazole
SMILESCOc1ccc(-c2nc3cc([N+](=O)[O-])cc(C)c3o2)cc1Cl
InChIInChI=1S/C15H11ClN2O4/c1-8-5-10(18(19)20)7-12-14(8)22-15(17-12)9-3-4-13(21-2)11(16)6-9/h3-7H,1-2H3
InChIKeyBCANNFWBCNXHSK-UHFFFAOYSA-N
MW318.72 g/mol
LogP4.37
Rot. Bonds3

About 2-(3-chloro-4-methoxyphenyl)-7-methyl-5-nitro-1,3-benzoxazole

2-(3-chloro-4-methoxyphenyl)-7-methyl-5-nitro-1,3-benzoxazole (PubChem CID 95910867) has the molecular formula C15H11ClN2O4 and a molecular weight of 318.72 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxyphenyl)-7-methyl-5-nitro-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3-chloro-4-methoxyphenyl)-7-methyl-5-nitro-1,3-benzoxazole
PubChem CID95910867
Molecular FormulaC15H11ClN2O4
Molecular Weight318.72 g/mol
Exact Mass318.04
IUPAC Name2-(3-chloro-4-methoxyphenyl)-7-methyl-5-nitro-1,3-benzoxazole
SMILESCOc1ccc(-c2nc3cc([N+](=O)[O-])cc(C)c3o2)cc1Cl
InChIInChI=1S/C15H11ClN2O4/c1-8-5-10(18(19)20)7-12-14(8)22-15(17-12)9-3-4-13(21-2)11(16)6-9/h3-7H,1-2H3
InChIKeyBCANNFWBCNXHSK-UHFFFAOYSA-N
XLogP4.37
TPSA78.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.72
LogP ≤ 54.37
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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Related Compounds

2-(4-chloro-3-methylphenyl)-7-methyl-5-nitro-1,3-benzoxazole
CID 91674261
7-methyl-2-(4-methylphenyl)-5-nitro-1,3-benzoxazole
CID 71296730
2-methyl-4-(7-methyl-5-nitro-1,3-benzoxazol-2-yl)aniline
CID 91686913
2-(2,5-dichlorophenyl)-7-methyl-5-nitro-1,3-benzoxazole
CID 95910864
7-bromo-2-(3-chloro-4-methoxyphenyl)-5,6-dimethyl-1,3-benzoxazole
CID 28690953
2-(2,3-dichlorophenyl)-7-methyl-5-nitro-1,3-benzoxazole
CID 91673835
7-methyl-2-(1-methylpyridin-1-ium-4-yl)-5-nitro-1,3-benzoxazole iodide
CID 102552479
2-(5-chloronaphthalen-1-yl)-7-methyl-5-nitro-1,3-benzoxazole
CID 95910763
2-(3,4-dimethoxyphenyl)-7-methyl-1,3-benzoxazol-5-amine
CID 56772452
2-(2-fluorophenyl)-7-methyl-5-nitro-1,3-benzoxazole
CID 95910835
5-bromo-2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazole
CID 169336974
2-chloro-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]-4-nitrobenzamide
CID 3323656

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxyphenyl)-7-methyl-5-nitro-1,3-benzoxazole?
The IUPAC name of 2-(3-chloro-4-methoxyphenyl)-7-methyl-5-nitro-1,3-benzoxazole (CID 95910867) is 2-(3-chloro-4-methoxyphenyl)-7-methyl-5-nitro-1,3-benzoxazole.
What is the SMILES notation for 2-(3-chloro-4-methoxyphenyl)-7-methyl-5-nitro-1,3-benzoxazole?
The canonical SMILES for 2-(3-chloro-4-methoxyphenyl)-7-methyl-5-nitro-1,3-benzoxazole is COc1ccc(-c2nc3cc([N+](=O)[O-])cc(C)c3o2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methoxyphenyl)-7-methyl-5-nitro-1,3-benzoxazole?
The InChIKey is BCANNFWBCNXHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O4/c1-8-5-10(18(19)20)7-12-14(8)22-15(17-12)9-3-4-13(21-2)11(16)6-9/h3-7H,1-2H3.
What are the key properties of 2-(3-chloro-4-methoxyphenyl)-7-methyl-5-nitro-1,3-benzoxazole?
2-(3-chloro-4-methoxyphenyl)-7-methyl-5-nitro-1,3-benzoxazole has a molecular weight of 318.72 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxyphenyl)-7-methyl-5-nitro-1,3-benzoxazole is sourced from PubChem (CID 95910867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).