2-(2,3-dichlorophenyl)-7-methyl-5-nitro-1,3-benzoxazole

C14H8Cl2N2O3 — CID 91673835

IUPAC2-(2,3-dichlorophenyl)-7-methyl-5-nitro-1,3-benzoxazole
SMILESCc1cc([N+](=O)[O-])cc2nc(-c3cccc(Cl)c3Cl)oc12
InChIInChI=1S/C14H8Cl2N2O3/c1-7-5-8(18(19)20)6-11-13(7)21-14(17-11)9-3-2-4-10(15)12(9)16/h2-6H,1H3
InChIKeySOBZPZUIYKTCMM-UHFFFAOYSA-N
MW323.14 g/mol
LogP5.02
Rot. Bonds2

About 2-(2,3-dichlorophenyl)-7-methyl-5-nitro-1,3-benzoxazole

2-(2,3-dichlorophenyl)-7-methyl-5-nitro-1,3-benzoxazole (PubChem CID 91673835) has the molecular formula C14H8Cl2N2O3 and a molecular weight of 323.14 g/mol. Its IUPAC name is 2-(2,3-dichlorophenyl)-7-methyl-5-nitro-1,3-benzoxazole.

Molecular Properties

Compound Name2-(2,3-dichlorophenyl)-7-methyl-5-nitro-1,3-benzoxazole
PubChem CID91673835
Molecular FormulaC14H8Cl2N2O3
Molecular Weight323.14 g/mol
Exact Mass321.99
IUPAC Name2-(2,3-dichlorophenyl)-7-methyl-5-nitro-1,3-benzoxazole
SMILESCc1cc([N+](=O)[O-])cc2nc(-c3cccc(Cl)c3Cl)oc12
InChIInChI=1S/C14H8Cl2N2O3/c1-7-5-8(18(19)20)6-11-13(7)21-14(17-11)9-3-2-4-10(15)12(9)16/h2-6H,1H3
InChIKeySOBZPZUIYKTCMM-UHFFFAOYSA-N
XLogP5.02
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.14
LogP ≤ 55.02
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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Related Compounds

2-(5-chloronaphthalen-1-yl)-7-methyl-5-nitro-1,3-benzoxazole
CID 95910763
2-(2,5-dichlorophenyl)-7-methyl-5-nitro-1,3-benzoxazole
CID 95910864
2-(3-bromo-2-methylphenyl)-7-methyl-5-nitro-1,3-benzoxazole
CID 91674975
2-(2-fluorophenyl)-7-methyl-5-nitro-1,3-benzoxazole
CID 95910835
2-(4-chloro-3-methylphenyl)-7-methyl-5-nitro-1,3-benzoxazole
CID 91674261
2-(2-chlorophenyl)-7-ethyl-5-nitro-1,3-benzoxazole
CID 91673426
7-methyl-2-(4-methylphenyl)-5-nitro-1,3-benzoxazole
CID 71296730
2-(3-chloro-4-methoxyphenyl)-7-methyl-5-nitro-1,3-benzoxazole
CID 95910867
2-methyl-4-(7-methyl-5-nitro-1,3-benzoxazol-2-yl)aniline
CID 91686913
7-methyl-2-(1-methylpyridin-1-ium-4-yl)-5-nitro-1,3-benzoxazole iodide
CID 102552479
2-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxy-4-nitrophenol
CID 5180859
2-(5-chloronaphthalen-1-yl)-6-nitro-1,3-benzoxazole
CID 95911084

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dichlorophenyl)-7-methyl-5-nitro-1,3-benzoxazole?
The IUPAC name of 2-(2,3-dichlorophenyl)-7-methyl-5-nitro-1,3-benzoxazole (CID 91673835) is 2-(2,3-dichlorophenyl)-7-methyl-5-nitro-1,3-benzoxazole.
What is the SMILES notation for 2-(2,3-dichlorophenyl)-7-methyl-5-nitro-1,3-benzoxazole?
The canonical SMILES for 2-(2,3-dichlorophenyl)-7-methyl-5-nitro-1,3-benzoxazole is Cc1cc([N+](=O)[O-])cc2nc(-c3cccc(Cl)c3Cl)oc12.
What is the InChIKey of 2-(2,3-dichlorophenyl)-7-methyl-5-nitro-1,3-benzoxazole?
The InChIKey is SOBZPZUIYKTCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2N2O3/c1-7-5-8(18(19)20)6-11-13(7)21-14(17-11)9-3-2-4-10(15)12(9)16/h2-6H,1H3.
What are the key properties of 2-(2,3-dichlorophenyl)-7-methyl-5-nitro-1,3-benzoxazole?
2-(2,3-dichlorophenyl)-7-methyl-5-nitro-1,3-benzoxazole has a molecular weight of 323.14 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dichlorophenyl)-7-methyl-5-nitro-1,3-benzoxazole is sourced from PubChem (CID 91673835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).