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

C10H7NO3 — CID 6193964

IUPAC(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1nc2ccccc2o1
InChIInChI=1S/C10H7NO3/c12-10(13)6-5-9-11-7-3-1-2-4-8(7)14-9/h1-6H,(H,12,13)/b6-5+
InChIKeyXNJWCEYKQQMNIC-AATRIKPKSA-N
MW189.17 g/mol
LogP1.93
Rot. Bonds2

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

(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoic acid (PubChem CID 6193964) has the molecular formula C10H7NO3 and a molecular weight of 189.17 g/mol. Its IUPAC name is (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoic acid
PubChem CID6193964
Molecular FormulaC10H7NO3
Molecular Weight189.17 g/mol
Exact Mass189.04
IUPAC Name(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1nc2ccccc2o1
InChIInChI=1S/C10H7NO3/c12-10(13)6-5-9-11-7-3-1-2-4-8(7)14-9/h1-6H,(H,12,13)/b6-5+
InChIKeyXNJWCEYKQQMNIC-AATRIKPKSA-N
XLogP1.93
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoic acid (CID 6193964) is (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoic acid is O=C(O)/C=C/c1nc2ccccc2o1.
What is the InChIKey of (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoic acid?
The InChIKey is XNJWCEYKQQMNIC-AATRIKPKSA-N. The full InChI is InChI=1S/C10H7NO3/c12-10(13)6-5-9-11-7-3-1-2-4-8(7)14-9/h1-6H,(H,12,13)/b6-5+.
What are the key properties of (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoic acid?
(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoic acid has a molecular weight of 189.17 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoic acid is sourced from PubChem (CID 6193964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).