(E)-3-(2-oxo-3H-1,3-benzoxazol-4-yl)prop-2-enoic acid

C10H7NO4 — CID 134613261

IUPAC(E)-3-(2-oxo-3H-1,3-benzoxazol-4-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc2oc(=O)[nH]c12
InChIInChI=1S/C10H7NO4/c12-8(13)5-4-6-2-1-3-7-9(6)11-10(14)15-7/h1-5H,(H,11,14)(H,12,13)/b5-4+
InChIKeyKLRUGDRDGQELCO-SNAWJCMRSA-N
MW205.17 g/mol
LogP1.22
Rot. Bonds2

About (E)-3-(2-oxo-3H-1,3-benzoxazol-4-yl)prop-2-enoic acid

(E)-3-(2-oxo-3H-1,3-benzoxazol-4-yl)prop-2-enoic acid (PubChem CID 134613261) has the molecular formula C10H7NO4 and a molecular weight of 205.17 g/mol. Its IUPAC name is (E)-3-(2-oxo-3H-1,3-benzoxazol-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-oxo-3H-1,3-benzoxazol-4-yl)prop-2-enoic acid
PubChem CID134613261
Molecular FormulaC10H7NO4
Molecular Weight205.17 g/mol
Exact Mass205.04
IUPAC Name(E)-3-(2-oxo-3H-1,3-benzoxazol-4-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc2oc(=O)[nH]c12
InChIInChI=1S/C10H7NO4/c12-8(13)5-4-6-2-1-3-7-9(6)11-10(14)15-7/h1-5H,(H,11,14)(H,12,13)/b5-4+
InChIKeyKLRUGDRDGQELCO-SNAWJCMRSA-N
XLogP1.22
TPSA83.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(2-oxo-3H-1,3-benzoxazol-4-yl)prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(2,4-dioxo-1H-quinazolin-8-yl)prop-2-enoic acid
CID 22457661
4-sulfanyl-3H-1,3-benzoxazol-2-one
CID 89427978
4-(2-hydroxyethyl)-3H-1,3-benzoxazol-2-one
CID 117277918
(Z)-3-(2-hydroxyphenyl)prop-2-enoic acid
CID 5280841
2-[1-(2-oxo-3H-1,3-benzoxazol-4-yl)cyclopropyl]acetic acid
CID 117337514
3-[2-(2-carboxyethenyl)-3-hydroxyphenyl]prop-2-enoic acid
CID 54408784
4-(1-hydroxycyclopropyl)-3H-1,3-benzoxazol-2-one
CID 117282170
4-(3-hydroxypropyl)-3H-1,3-benzoxazol-2-one
CID 19086896
4-[(hydroxyamino)methyl]-3H-1,3-benzoxazol-2-one
CID 117278228
3-(3-chloro-2-formylphenyl)prop-2-enoic acid
CID 169460426
(E)-3-(2-bromophenyl)prop-2-enoic acid
CID 688321
4-(2-amino-1-hydroxyethyl)-3H-1,3-benzoxazol-2-one
CID 117284329

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-oxo-3H-1,3-benzoxazol-4-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-oxo-3H-1,3-benzoxazol-4-yl)prop-2-enoic acid (CID 134613261) is (E)-3-(2-oxo-3H-1,3-benzoxazol-4-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-oxo-3H-1,3-benzoxazol-4-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-oxo-3H-1,3-benzoxazol-4-yl)prop-2-enoic acid is O=C(O)/C=C/c1cccc2oc(=O)[nH]c12.
What is the InChIKey of (E)-3-(2-oxo-3H-1,3-benzoxazol-4-yl)prop-2-enoic acid?
The InChIKey is KLRUGDRDGQELCO-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H7NO4/c12-8(13)5-4-6-2-1-3-7-9(6)11-10(14)15-7/h1-5H,(H,11,14)(H,12,13)/b5-4+.
What are the key properties of (E)-3-(2-oxo-3H-1,3-benzoxazol-4-yl)prop-2-enoic acid?
(E)-3-(2-oxo-3H-1,3-benzoxazol-4-yl)prop-2-enoic acid has a molecular weight of 205.17 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-oxo-3H-1,3-benzoxazol-4-yl)prop-2-enoic acid is sourced from PubChem (CID 134613261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).