(E)-3-[2-(carboxymethyl)-1,3-benzoxazol-7-yl]prop-2-enoic acid

C12H9NO5 — CID 118825874

IUPAC(E)-3-[2-(carboxymethyl)-1,3-benzoxazol-7-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc2nc(CC(=O)O)oc12
InChIInChI=1S/C12H9NO5/c14-10(15)5-4-7-2-1-3-8-12(7)18-9(13-8)6-11(16)17/h1-5H,6H2,(H,14,15)(H,16,17)/b5-4+
InChIKeyJWDYYZKVCGMFDL-SNAWJCMRSA-N
MW247.21 g/mol
LogP1.55
Rot. Bonds4

About (E)-3-[2-(carboxymethyl)-1,3-benzoxazol-7-yl]prop-2-enoic acid

(E)-3-[2-(carboxymethyl)-1,3-benzoxazol-7-yl]prop-2-enoic acid (PubChem CID 118825874) has the molecular formula C12H9NO5 and a molecular weight of 247.21 g/mol. Its IUPAC name is (E)-3-[2-(carboxymethyl)-1,3-benzoxazol-7-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(carboxymethyl)-1,3-benzoxazol-7-yl]prop-2-enoic acid
PubChem CID118825874
Molecular FormulaC12H9NO5
Molecular Weight247.21 g/mol
Exact Mass247.05
IUPAC Name(E)-3-[2-(carboxymethyl)-1,3-benzoxazol-7-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc2nc(CC(=O)O)oc12
InChIInChI=1S/C12H9NO5/c14-10(15)5-4-7-2-1-3-8-12(7)18-9(13-8)6-11(16)17/h1-5H,6H2,(H,14,15)(H,16,17)/b5-4+
InChIKeyJWDYYZKVCGMFDL-SNAWJCMRSA-N
XLogP1.55
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-(carboxymethyl)-1,3-benzoxazol-7-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(carboxymethyl)-1,3-benzoxazol-7-yl]prop-2-enoic acid (CID 118825874) is (E)-3-[2-(carboxymethyl)-1,3-benzoxazol-7-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(carboxymethyl)-1,3-benzoxazol-7-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(carboxymethyl)-1,3-benzoxazol-7-yl]prop-2-enoic acid is O=C(O)/C=C/c1cccc2nc(CC(=O)O)oc12.
What is the InChIKey of (E)-3-[2-(carboxymethyl)-1,3-benzoxazol-7-yl]prop-2-enoic acid?
The InChIKey is JWDYYZKVCGMFDL-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H9NO5/c14-10(15)5-4-7-2-1-3-8-12(7)18-9(13-8)6-11(16)17/h1-5H,6H2,(H,14,15)(H,16,17)/b5-4+.
What are the key properties of (E)-3-[2-(carboxymethyl)-1,3-benzoxazol-7-yl]prop-2-enoic acid?
(E)-3-[2-(carboxymethyl)-1,3-benzoxazol-7-yl]prop-2-enoic acid has a molecular weight of 247.21 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(carboxymethyl)-1,3-benzoxazol-7-yl]prop-2-enoic acid is sourced from PubChem (CID 118825874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).