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

C12H11NO3 — CID 131353604

IUPAC(E)-3-(2-ethyl-1,3-benzoxazol-6-yl)prop-2-enoic acid
SMILESCCc1nc2ccc(/C=C/C(=O)O)cc2o1
InChIInChI=1S/C12H11NO3/c1-2-11-13-9-5-3-8(4-6-12(14)15)7-10(9)16-11/h3-7H,2H2,1H3,(H,14,15)/b6-4+
InChIKeyNJIBWSZSYMPZBU-GQCTYLIASA-N
MW217.22 g/mol
LogP2.49
Rot. Bonds3

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

(E)-3-(2-ethyl-1,3-benzoxazol-6-yl)prop-2-enoic acid (PubChem CID 131353604) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is (E)-3-(2-ethyl-1,3-benzoxazol-6-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-ethyl-1,3-benzoxazol-6-yl)prop-2-enoic acid
PubChem CID131353604
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name(E)-3-(2-ethyl-1,3-benzoxazol-6-yl)prop-2-enoic acid
SMILESCCc1nc2ccc(/C=C/C(=O)O)cc2o1
InChIInChI=1S/C12H11NO3/c1-2-11-13-9-5-3-8(4-6-12(14)15)7-10(9)16-11/h3-7H,2H2,1H3,(H,14,15)/b6-4+
InChIKeyNJIBWSZSYMPZBU-GQCTYLIASA-N
XLogP2.49
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 52.49
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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Related Compounds

(E)-3-[2-(cyanomethyl)-1,3-benzoxazol-5-yl]prop-2-enoic acid
CID 118820251
(E)-3-(1,3-benzoxazol-6-yl)prop-2-enoic acid
CID 82490854
(E)-3-(2-oxochromen-7-yl)prop-2-enoic acid
CID 119091471
ethyl 4-(2-methyl-1,3-benzoxazol-6-yl)but-3-enoate
CID 170796348
(E)-3-(2-methyl-3H-benzimidazol-5-yl)prop-2-enoic acid
CID 59470779
3-[3-bromo-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]prop-2-enoic acid
CID 76983069
(E)-3-(6-methoxycarbonyl-1,3-benzoxazol-2-yl)prop-2-enoic acid
CID 84632665
(E)-3-(2-oxochromen-6-yl)prop-2-enoic acid
CID 119091472
(E)-3-(1,3-benzothiazol-6-yl)prop-2-enoic acid
CID 83854400
2-ethyl-1,3-benzoxazole
CID 23239
(E)-3-[2-chloro-4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]prop-2-enoic acid
CID 90380857
(E)-3-[3-ethyl-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 170999094

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-ethyl-1,3-benzoxazol-6-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-ethyl-1,3-benzoxazol-6-yl)prop-2-enoic acid (CID 131353604) is (E)-3-(2-ethyl-1,3-benzoxazol-6-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-ethyl-1,3-benzoxazol-6-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-ethyl-1,3-benzoxazol-6-yl)prop-2-enoic acid is CCc1nc2ccc(/C=C/C(=O)O)cc2o1.
What is the InChIKey of (E)-3-(2-ethyl-1,3-benzoxazol-6-yl)prop-2-enoic acid?
The InChIKey is NJIBWSZSYMPZBU-GQCTYLIASA-N. The full InChI is InChI=1S/C12H11NO3/c1-2-11-13-9-5-3-8(4-6-12(14)15)7-10(9)16-11/h3-7H,2H2,1H3,(H,14,15)/b6-4+.
What are the key properties of (E)-3-(2-ethyl-1,3-benzoxazol-6-yl)prop-2-enoic acid?
(E)-3-(2-ethyl-1,3-benzoxazol-6-yl)prop-2-enoic acid has a molecular weight of 217.22 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-ethyl-1,3-benzoxazol-6-yl)prop-2-enoic acid is sourced from PubChem (CID 131353604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).