methyl 4-[(E)-2-(5-nitro-1,3-benzoxazol-2-yl)ethenyl]benzoate

C17H12N2O5 — CID 8832258

IUPACmethyl 4-[(E)-2-(5-nitro-1,3-benzoxazol-2-yl)ethenyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/c2nc3cc([N+](=O)[O-])ccc3o2)cc1
InChIInChI=1S/C17H12N2O5/c1-23-17(20)12-5-2-11(3-6-12)4-9-16-18-14-10-13(19(21)22)7-8-15(14)24-16/h2-10H,1H3/b9-4+
InChIKeyJWJHKQSXGHAKCW-RUDMXATFSA-N
MW324.29 g/mol
LogP3.69
Rot. Bonds4

About methyl 4-[(E)-2-(5-nitro-1,3-benzoxazol-2-yl)ethenyl]benzoate

methyl 4-[(E)-2-(5-nitro-1,3-benzoxazol-2-yl)ethenyl]benzoate (PubChem CID 8832258) has the molecular formula C17H12N2O5 and a molecular weight of 324.29 g/mol. Its IUPAC name is methyl 4-[(E)-2-(5-nitro-1,3-benzoxazol-2-yl)ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-2-(5-nitro-1,3-benzoxazol-2-yl)ethenyl]benzoate
PubChem CID8832258
Molecular FormulaC17H12N2O5
Molecular Weight324.29 g/mol
Exact Mass324.07
IUPAC Namemethyl 4-[(E)-2-(5-nitro-1,3-benzoxazol-2-yl)ethenyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/c2nc3cc([N+](=O)[O-])ccc3o2)cc1
InChIInChI=1S/C17H12N2O5/c1-23-17(20)12-5-2-11(3-6-12)4-9-16-18-14-10-13(19(21)22)7-8-15(14)24-16/h2-10H,1H3/b9-4+
InChIKeyJWJHKQSXGHAKCW-RUDMXATFSA-N
XLogP3.69
TPSA95.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2-methylprop-1-enyl)-5-nitro-1,3-benzoxazole
CID 177389035
methyl 4-[3-(6-nitro-2-oxochromen-3-yl)-3-oxoprop-1-enyl]benzoate
CID 5055933
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-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-benzoxazole
CID 5377707
2-[(E)-2-(2,4-dimethylphenyl)ethenyl]-5-nitro-1,3-benzoxazole
CID 8832260
methyl 4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzoate
CID 3918365
2-[(E)-2-naphthalen-1-ylethenyl]-5-nitro-1,3-benzoxazole
CID 8832196
2-[(E)-2-(4-bromothiophen-2-yl)ethenyl]-5-nitro-1,3-benzoxazole
CID 8832291
4-[(E)-2-(5,6-dimethyl-1,3-benzoxazol-2-yl)ethenyl]benzoic acid
CID 21276304
4-[2-(5,6-dimethyl-1,3-benzoxazol-2-yl)ethenyl]benzoic acid
CID 54343451

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-2-(5-nitro-1,3-benzoxazol-2-yl)ethenyl]benzoate?
The IUPAC name of methyl 4-[(E)-2-(5-nitro-1,3-benzoxazol-2-yl)ethenyl]benzoate (CID 8832258) is methyl 4-[(E)-2-(5-nitro-1,3-benzoxazol-2-yl)ethenyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-2-(5-nitro-1,3-benzoxazol-2-yl)ethenyl]benzoate?
The canonical SMILES for methyl 4-[(E)-2-(5-nitro-1,3-benzoxazol-2-yl)ethenyl]benzoate is COC(=O)c1ccc(/C=C/c2nc3cc([N+](=O)[O-])ccc3o2)cc1.
What is the InChIKey of methyl 4-[(E)-2-(5-nitro-1,3-benzoxazol-2-yl)ethenyl]benzoate?
The InChIKey is JWJHKQSXGHAKCW-RUDMXATFSA-N. The full InChI is InChI=1S/C17H12N2O5/c1-23-17(20)12-5-2-11(3-6-12)4-9-16-18-14-10-13(19(21)22)7-8-15(14)24-16/h2-10H,1H3/b9-4+.
What are the key properties of methyl 4-[(E)-2-(5-nitro-1,3-benzoxazol-2-yl)ethenyl]benzoate?
methyl 4-[(E)-2-(5-nitro-1,3-benzoxazol-2-yl)ethenyl]benzoate has a molecular weight of 324.29 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-2-(5-nitro-1,3-benzoxazol-2-yl)ethenyl]benzoate is sourced from PubChem (CID 8832258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).