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

C13H7BrN2O3S — CID 8832291

IUPAC2-[(E)-2-(4-bromothiophen-2-yl)ethenyl]-5-nitro-1,3-benzoxazole
SMILESO=[N+]([O-])c1ccc2oc(/C=C/c3cc(Br)cs3)nc2c1
InChIInChI=1S/C13H7BrN2O3S/c14-8-5-10(20-7-8)2-4-13-15-11-6-9(16(17)18)1-3-12(11)19-13/h1-7H/b4-2+
InChIKeyCPPVTPZCOMHQDI-DUXPYHPUSA-N
MW351.18 g/mol
LogP4.73
Rot. Bonds3

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

2-[(E)-2-(4-bromothiophen-2-yl)ethenyl]-5-nitro-1,3-benzoxazole (PubChem CID 8832291) has the molecular formula C13H7BrN2O3S and a molecular weight of 351.18 g/mol. Its IUPAC name is 2-[(E)-2-(4-bromothiophen-2-yl)ethenyl]-5-nitro-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(E)-2-(4-bromothiophen-2-yl)ethenyl]-5-nitro-1,3-benzoxazole
PubChem CID8832291
Molecular FormulaC13H7BrN2O3S
Molecular Weight351.18 g/mol
Exact Mass349.94
IUPAC Name2-[(E)-2-(4-bromothiophen-2-yl)ethenyl]-5-nitro-1,3-benzoxazole
SMILESO=[N+]([O-])c1ccc2oc(/C=C/c3cc(Br)cs3)nc2c1
InChIInChI=1S/C13H7BrN2O3S/c14-8-5-10(20-7-8)2-4-13-15-11-6-9(16(17)18)1-3-12(11)19-13/h1-7H/b4-2+
InChIKeyCPPVTPZCOMHQDI-DUXPYHPUSA-N
XLogP4.73
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.18
LogP ≤ 54.73
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

N,N-dimethyl-2-(5-nitro-1,3-benzoxazol-2-yl)ethenamine
CID 86008495
2-[(E)-2-(2,4-dimethylphenyl)ethenyl]-5-nitro-1,3-benzoxazole
CID 8832260
2,6-dimethyl-4-[(E)-2-(5-nitro-1,3-benzoxazol-2-yl)ethenyl]phenol
CID 135689520
2-[(E)-2-(4-bromothiophen-2-yl)ethenyl]-6-nitro-1,3-benzothiazole
CID 27113727
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-naphthalen-1-ylethenyl]-5-nitro-1,3-benzoxazole
CID 8832196
2-[(E)-2-(2,3-dichlorophenyl)ethenyl]-5-nitro-1,3-benzoxazole
CID 8832213
methyl 4-[(E)-2-(5-nitro-1,3-benzoxazol-2-yl)ethenyl]benzoate
CID 8832258
2-fluoro-5-nitro-1,3-benzoxazole
CID 130967387
2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-benzoxazole
CID 5377707
2-[(E)-2-(2-nitrophenyl)ethenyl]-5-phenyl-1,3-benzoxazole
CID 16554443

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-bromothiophen-2-yl)ethenyl]-5-nitro-1,3-benzoxazole?
The IUPAC name of 2-[(E)-2-(4-bromothiophen-2-yl)ethenyl]-5-nitro-1,3-benzoxazole (CID 8832291) is 2-[(E)-2-(4-bromothiophen-2-yl)ethenyl]-5-nitro-1,3-benzoxazole.
What is the SMILES notation for 2-[(E)-2-(4-bromothiophen-2-yl)ethenyl]-5-nitro-1,3-benzoxazole?
The canonical SMILES for 2-[(E)-2-(4-bromothiophen-2-yl)ethenyl]-5-nitro-1,3-benzoxazole is O=[N+]([O-])c1ccc2oc(/C=C/c3cc(Br)cs3)nc2c1.
What is the InChIKey of 2-[(E)-2-(4-bromothiophen-2-yl)ethenyl]-5-nitro-1,3-benzoxazole?
The InChIKey is CPPVTPZCOMHQDI-DUXPYHPUSA-N. The full InChI is InChI=1S/C13H7BrN2O3S/c14-8-5-10(20-7-8)2-4-13-15-11-6-9(16(17)18)1-3-12(11)19-13/h1-7H/b4-2+.
What are the key properties of 2-[(E)-2-(4-bromothiophen-2-yl)ethenyl]-5-nitro-1,3-benzoxazole?
2-[(E)-2-(4-bromothiophen-2-yl)ethenyl]-5-nitro-1,3-benzoxazole has a molecular weight of 351.18 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-bromothiophen-2-yl)ethenyl]-5-nitro-1,3-benzoxazole is sourced from PubChem (CID 8832291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).