2-[(E)-2-(2,3-dichlorophenyl)ethenyl]-5-nitro-1,3-benzoxazole

C15H8Cl2N2O3 — CID 8832213

IUPAC2-[(E)-2-(2,3-dichlorophenyl)ethenyl]-5-nitro-1,3-benzoxazole
SMILESO=[N+]([O-])c1ccc2oc(/C=C/c3cccc(Cl)c3Cl)nc2c1
InChIInChI=1S/C15H8Cl2N2O3/c16-11-3-1-2-9(15(11)17)4-7-14-18-12-8-10(19(20)21)5-6-13(12)22-14/h1-8H/b7-4+
InChIKeyQZGDCZZFWTULTE-QPJJXVBHSA-N
MW335.15 g/mol
LogP5.21
Rot. Bonds3

About 2-[(E)-2-(2,3-dichlorophenyl)ethenyl]-5-nitro-1,3-benzoxazole

2-[(E)-2-(2,3-dichlorophenyl)ethenyl]-5-nitro-1,3-benzoxazole (PubChem CID 8832213) has the molecular formula C15H8Cl2N2O3 and a molecular weight of 335.15 g/mol. Its IUPAC name is 2-[(E)-2-(2,3-dichlorophenyl)ethenyl]-5-nitro-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(E)-2-(2,3-dichlorophenyl)ethenyl]-5-nitro-1,3-benzoxazole
PubChem CID8832213
Molecular FormulaC15H8Cl2N2O3
Molecular Weight335.15 g/mol
Exact Mass333.99
IUPAC Name2-[(E)-2-(2,3-dichlorophenyl)ethenyl]-5-nitro-1,3-benzoxazole
SMILESO=[N+]([O-])c1ccc2oc(/C=C/c3cccc(Cl)c3Cl)nc2c1
InChIInChI=1S/C15H8Cl2N2O3/c16-11-3-1-2-9(15(11)17)4-7-14-18-12-8-10(19(20)21)5-6-13(12)22-14/h1-8H/b7-4+
InChIKeyQZGDCZZFWTULTE-QPJJXVBHSA-N
XLogP5.21
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.15
LogP ≤ 55.21
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-[(E)-2-naphthalen-1-ylethenyl]-5-nitro-1,3-benzoxazole
CID 8832196
2-[(E)-2-(2,4-dimethylphenyl)ethenyl]-5-nitro-1,3-benzoxazole
CID 8832260
2-[(E)-2-(3-fluorophenyl)ethenyl]-5-nitro-1,3-benzoxazole
CID 8832228
N,N-dimethyl-2-(5-nitro-1,3-benzoxazol-2-yl)ethenamine
CID 86008495
2,6-dimethyl-4-[(E)-2-(5-nitro-1,3-benzoxazol-2-yl)ethenyl]phenol
CID 135689520
2-(2-methylprop-1-enyl)-5-nitro-1,3-benzoxazole
CID 177389035
2-[(E)-2-(4-bromothiophen-2-yl)ethenyl]-5-nitro-1,3-benzoxazole
CID 8832291
2-[(E)-2-(2-nitrophenyl)ethenyl]-5-phenyl-1,3-benzoxazole
CID 16554443
methyl 4-[(E)-2-(5-nitro-1,3-benzoxazol-2-yl)ethenyl]benzoate
CID 8832258
2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-benzoxazole
CID 5377707
2-fluoro-5-nitro-1,3-benzoxazole
CID 130967387
2-[(Z)-2-[5-(3-nitrophenyl)furan-2-yl]ethenyl]-1,3-benzoxazole
CID 92912198

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(2,3-dichlorophenyl)ethenyl]-5-nitro-1,3-benzoxazole?
The IUPAC name of 2-[(E)-2-(2,3-dichlorophenyl)ethenyl]-5-nitro-1,3-benzoxazole (CID 8832213) is 2-[(E)-2-(2,3-dichlorophenyl)ethenyl]-5-nitro-1,3-benzoxazole.
What is the SMILES notation for 2-[(E)-2-(2,3-dichlorophenyl)ethenyl]-5-nitro-1,3-benzoxazole?
The canonical SMILES for 2-[(E)-2-(2,3-dichlorophenyl)ethenyl]-5-nitro-1,3-benzoxazole is O=[N+]([O-])c1ccc2oc(/C=C/c3cccc(Cl)c3Cl)nc2c1.
What is the InChIKey of 2-[(E)-2-(2,3-dichlorophenyl)ethenyl]-5-nitro-1,3-benzoxazole?
The InChIKey is QZGDCZZFWTULTE-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H8Cl2N2O3/c16-11-3-1-2-9(15(11)17)4-7-14-18-12-8-10(19(20)21)5-6-13(12)22-14/h1-8H/b7-4+.
What are the key properties of 2-[(E)-2-(2,3-dichlorophenyl)ethenyl]-5-nitro-1,3-benzoxazole?
2-[(E)-2-(2,3-dichlorophenyl)ethenyl]-5-nitro-1,3-benzoxazole has a molecular weight of 335.15 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(2,3-dichlorophenyl)ethenyl]-5-nitro-1,3-benzoxazole is sourced from PubChem (CID 8832213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).