2-[(E)-2-(2,4-dimethylphenyl)ethenyl]-5-nitro-1,3-benzoxazole

C17H14N2O3 — CID 8832260

IUPAC2-[(E)-2-(2,4-dimethylphenyl)ethenyl]-5-nitro-1,3-benzoxazole
SMILESCc1ccc(/C=C/c2nc3cc([N+](=O)[O-])ccc3o2)c(C)c1
InChIInChI=1S/C17H14N2O3/c1-11-3-4-13(12(2)9-11)5-8-17-18-15-10-14(19(20)21)6-7-16(15)22-17/h3-10H,1-2H3/b8-5+
InChIKeyQNARYEALYCFJSK-VMPITWQZSA-N
MW294.31 g/mol
LogP4.52
Rot. Bonds3

About 2-[(E)-2-(2,4-dimethylphenyl)ethenyl]-5-nitro-1,3-benzoxazole

2-[(E)-2-(2,4-dimethylphenyl)ethenyl]-5-nitro-1,3-benzoxazole (PubChem CID 8832260) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-[(E)-2-(2,4-dimethylphenyl)ethenyl]-5-nitro-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(E)-2-(2,4-dimethylphenyl)ethenyl]-5-nitro-1,3-benzoxazole
PubChem CID8832260
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name2-[(E)-2-(2,4-dimethylphenyl)ethenyl]-5-nitro-1,3-benzoxazole
SMILESCc1ccc(/C=C/c2nc3cc([N+](=O)[O-])ccc3o2)c(C)c1
InChIInChI=1S/C17H14N2O3/c1-11-3-4-13(12(2)9-11)5-8-17-18-15-10-14(19(20)21)6-7-16(15)22-17/h3-10H,1-2H3/b8-5+
InChIKeyQNARYEALYCFJSK-VMPITWQZSA-N
XLogP4.52
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 54.52
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

2,6-dimethyl-4-[(E)-2-(5-nitro-1,3-benzoxazol-2-yl)ethenyl]phenol
CID 135689520
2-[(E)-2-naphthalen-1-ylethenyl]-5-nitro-1,3-benzoxazole
CID 8832196
N,N-dimethyl-2-(5-nitro-1,3-benzoxazol-2-yl)ethenamine
CID 86008495
2-[(E)-2-(2,3-dichlorophenyl)ethenyl]-5-nitro-1,3-benzoxazole
CID 8832213
2-(2-methylprop-1-enyl)-5-nitro-1,3-benzoxazole
CID 177389035
2-[(E)-2-(3-fluorophenyl)ethenyl]-5-nitro-1,3-benzoxazole
CID 8832228
2-[(E)-2-(4-bromothiophen-2-yl)ethenyl]-5-nitro-1,3-benzoxazole
CID 8832291
methyl 4-[(E)-2-(5-nitro-1,3-benzoxazol-2-yl)ethenyl]benzoate
CID 8832258
5-methyl-2-[(E)-2-[4-[(E)-2-(5-methyl-1,3-benzoxazol-2-yl)ethenyl]phenyl]ethenyl]-1,3-benzoxazole
CID 14876248
2-[(E)-2-(2-nitrophenyl)ethenyl]-5-phenyl-1,3-benzoxazole
CID 16554443
2-fluoro-5-nitro-1,3-benzoxazole
CID 130967387
5-methyl-2-[(Z)-2-phenylethenyl]-1,3-benzoxazole
CID 95479673

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(2,4-dimethylphenyl)ethenyl]-5-nitro-1,3-benzoxazole?
The IUPAC name of 2-[(E)-2-(2,4-dimethylphenyl)ethenyl]-5-nitro-1,3-benzoxazole (CID 8832260) is 2-[(E)-2-(2,4-dimethylphenyl)ethenyl]-5-nitro-1,3-benzoxazole.
What is the SMILES notation for 2-[(E)-2-(2,4-dimethylphenyl)ethenyl]-5-nitro-1,3-benzoxazole?
The canonical SMILES for 2-[(E)-2-(2,4-dimethylphenyl)ethenyl]-5-nitro-1,3-benzoxazole is Cc1ccc(/C=C/c2nc3cc([N+](=O)[O-])ccc3o2)c(C)c1.
What is the InChIKey of 2-[(E)-2-(2,4-dimethylphenyl)ethenyl]-5-nitro-1,3-benzoxazole?
The InChIKey is QNARYEALYCFJSK-VMPITWQZSA-N. The full InChI is InChI=1S/C17H14N2O3/c1-11-3-4-13(12(2)9-11)5-8-17-18-15-10-14(19(20)21)6-7-16(15)22-17/h3-10H,1-2H3/b8-5+.
What are the key properties of 2-[(E)-2-(2,4-dimethylphenyl)ethenyl]-5-nitro-1,3-benzoxazole?
2-[(E)-2-(2,4-dimethylphenyl)ethenyl]-5-nitro-1,3-benzoxazole has a molecular weight of 294.31 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(2,4-dimethylphenyl)ethenyl]-5-nitro-1,3-benzoxazole is sourced from PubChem (CID 8832260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).