(E)-3-(6-methoxycarbonyl-1,3-benzoxazol-2-yl)prop-2-enoic acid

C12H9NO5 — CID 84632665

IUPAC(E)-3-(6-methoxycarbonyl-1,3-benzoxazol-2-yl)prop-2-enoic acid
SMILESCOC(=O)c1ccc2nc(/C=C/C(=O)O)oc2c1
InChIInChI=1S/C12H9NO5/c1-17-12(16)7-2-3-8-9(6-7)18-10(13-8)4-5-11(14)15/h2-6H,1H3,(H,14,15)/b5-4+
InChIKeyMDHNMHKYGJELDS-SNAWJCMRSA-N
MW247.21 g/mol
LogP1.71
Rot. Bonds3

About (E)-3-(6-methoxycarbonyl-1,3-benzoxazol-2-yl)prop-2-enoic acid

(E)-3-(6-methoxycarbonyl-1,3-benzoxazol-2-yl)prop-2-enoic acid (PubChem CID 84632665) has the molecular formula C12H9NO5 and a molecular weight of 247.21 g/mol. Its IUPAC name is (E)-3-(6-methoxycarbonyl-1,3-benzoxazol-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(6-methoxycarbonyl-1,3-benzoxazol-2-yl)prop-2-enoic acid
PubChem CID84632665
Molecular FormulaC12H9NO5
Molecular Weight247.21 g/mol
Exact Mass247.05
IUPAC Name(E)-3-(6-methoxycarbonyl-1,3-benzoxazol-2-yl)prop-2-enoic acid
SMILESCOC(=O)c1ccc2nc(/C=C/C(=O)O)oc2c1
InChIInChI=1S/C12H9NO5/c1-17-12(16)7-2-3-8-9(6-7)18-10(13-8)4-5-11(14)15/h2-6H,1H3,(H,14,15)/b5-4+
InChIKeyMDHNMHKYGJELDS-SNAWJCMRSA-N
XLogP1.71
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methylsulfanyl-1,3-benzoxazole-6-carboxylate
CID 59603330
3-(5-methyl-1,3-benzoxazol-2-yl)prop-2-enoic acid
CID 131333880
(E)-3-(7-methoxycarbonyl-1,3-benzoxazol-2-yl)prop-2-enoic acid
CID 84632664
(E)-3-(5-bromo-1,3-benzoxazol-2-yl)prop-2-enoic acid
CID 84640590
methyl 2-octyl-1,3-benzoxazole-6-carboxylate
CID 10732176
methyl 2-(1-methylpyrrol-3-yl)-1,3-benzoxazole-6-carboxylate
CID 138543419
3-(6-methoxycarbonyl-1H-indazol-3-yl)prop-2-enoic acid
CID 169461146
(E)-3-[5-(3-methoxycarbonylphenyl)furan-2-yl]prop-2-enoic acid
CID 17274123
methyl 4-[(E)-2-(5-nitro-1,3-benzoxazol-2-yl)ethenyl]benzoate
CID 8832258
2-[(E)-2-(thiadiazol-4-yl)ethenyl]-1,3-benzoxazole-6-carboxylic acid
CID 166231678
methyl 4-(3-amino-3-oxoprop-1-enyl)-3-hydroxybenzoate
CID 169482783
pyrimidin-4-yl 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1,3-benzoxazole-6-carboxylate
CID 137172838

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-methoxycarbonyl-1,3-benzoxazol-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(6-methoxycarbonyl-1,3-benzoxazol-2-yl)prop-2-enoic acid (CID 84632665) is (E)-3-(6-methoxycarbonyl-1,3-benzoxazol-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(6-methoxycarbonyl-1,3-benzoxazol-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(6-methoxycarbonyl-1,3-benzoxazol-2-yl)prop-2-enoic acid is COC(=O)c1ccc2nc(/C=C/C(=O)O)oc2c1.
What is the InChIKey of (E)-3-(6-methoxycarbonyl-1,3-benzoxazol-2-yl)prop-2-enoic acid?
The InChIKey is MDHNMHKYGJELDS-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H9NO5/c1-17-12(16)7-2-3-8-9(6-7)18-10(13-8)4-5-11(14)15/h2-6H,1H3,(H,14,15)/b5-4+.
What are the key properties of (E)-3-(6-methoxycarbonyl-1,3-benzoxazol-2-yl)prop-2-enoic acid?
(E)-3-(6-methoxycarbonyl-1,3-benzoxazol-2-yl)prop-2-enoic acid has a molecular weight of 247.21 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-methoxycarbonyl-1,3-benzoxazol-2-yl)prop-2-enoic acid is sourced from PubChem (CID 84632665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).