(E)-3-[2-(cyanomethyl)-1,3-benzoxazol-5-yl]prop-2-enoic acid

C12H8N2O3 — CID 118820251

IUPAC(E)-3-[2-(cyanomethyl)-1,3-benzoxazol-5-yl]prop-2-enoic acid
SMILESN#CCc1nc2cc(/C=C/C(=O)O)ccc2o1
InChIInChI=1S/C12H8N2O3/c13-6-5-11-14-9-7-8(2-4-12(15)16)1-3-10(9)17-11/h1-4,7H,5H2,(H,15,16)/b4-2+
InChIKeyOAUVZCDZVNMIRG-DUXPYHPUSA-N
MW228.21 g/mol
LogP1.99
Rot. Bonds3

About (E)-3-[2-(cyanomethyl)-1,3-benzoxazol-5-yl]prop-2-enoic acid

(E)-3-[2-(cyanomethyl)-1,3-benzoxazol-5-yl]prop-2-enoic acid (PubChem CID 118820251) has the molecular formula C12H8N2O3 and a molecular weight of 228.21 g/mol. Its IUPAC name is (E)-3-[2-(cyanomethyl)-1,3-benzoxazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(cyanomethyl)-1,3-benzoxazol-5-yl]prop-2-enoic acid
PubChem CID118820251
Molecular FormulaC12H8N2O3
Molecular Weight228.21 g/mol
Exact Mass228.05
IUPAC Name(E)-3-[2-(cyanomethyl)-1,3-benzoxazol-5-yl]prop-2-enoic acid
SMILESN#CCc1nc2cc(/C=C/C(=O)O)ccc2o1
InChIInChI=1S/C12H8N2O3/c13-6-5-11-14-9-7-8(2-4-12(15)16)1-3-10(9)17-11/h1-4,7H,5H2,(H,15,16)/b4-2+
InChIKeyOAUVZCDZVNMIRG-DUXPYHPUSA-N
XLogP1.99
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-ethyl-1,3-benzoxazol-6-yl)prop-2-enoic acid
CID 131353604
2-(5-tert-butyl-1,3-benzoxazol-2-yl)acetonitrile;ethane
CID 145140669
(E)-3-(2-oxochromen-6-yl)prop-2-enoic acid
CID 119091472
3-(2-methyl-1,3-benzoxazol-5-yl)prop-2-enamide
CID 169481951
2-(5-cyclohexyl-1,3-benzoxazol-2-yl)acetonitrile
CID 23460820
(E)-3-(2-oxochromen-7-yl)prop-2-enoic acid
CID 119091471
3-(5-methyl-1,3-benzoxazol-2-yl)prop-2-enoic acid
CID 131333880
(E)-3-[3-(3-bromo-2-oxopropyl)-4-(cyanomethyl)phenyl]prop-2-enoic acid
CID 134650074
(E)-3-(5-bromo-1,3-benzoxazol-2-yl)prop-2-enoic acid
CID 84640590
[5-[(E)-4-(5-formyl-1,3-benzoxazol-2-yl)but-1-enyl]-2-phenylphenyl]carbamic acid
CID 90239919
methyl 4-(2-amino-1,3-benzoxazol-5-yl)but-3-enoate
CID 170501070
(E)-3-(1,3-benzoxazol-6-yl)prop-2-enoic acid
CID 82490854

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(cyanomethyl)-1,3-benzoxazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(cyanomethyl)-1,3-benzoxazol-5-yl]prop-2-enoic acid (CID 118820251) is (E)-3-[2-(cyanomethyl)-1,3-benzoxazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(cyanomethyl)-1,3-benzoxazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(cyanomethyl)-1,3-benzoxazol-5-yl]prop-2-enoic acid is N#CCc1nc2cc(/C=C/C(=O)O)ccc2o1.
What is the InChIKey of (E)-3-[2-(cyanomethyl)-1,3-benzoxazol-5-yl]prop-2-enoic acid?
The InChIKey is OAUVZCDZVNMIRG-DUXPYHPUSA-N. The full InChI is InChI=1S/C12H8N2O3/c13-6-5-11-14-9-7-8(2-4-12(15)16)1-3-10(9)17-11/h1-4,7H,5H2,(H,15,16)/b4-2+.
What are the key properties of (E)-3-[2-(cyanomethyl)-1,3-benzoxazol-5-yl]prop-2-enoic acid?
(E)-3-[2-(cyanomethyl)-1,3-benzoxazol-5-yl]prop-2-enoic acid has a molecular weight of 228.21 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(cyanomethyl)-1,3-benzoxazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 118820251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).