ethyl (E)-3-(4-fluoro-1-methylbenzotriazol-5-yl)prop-2-enoate

C12H12FN3O2 — CID 118188836

IUPACethyl (E)-3-(4-fluoro-1-methylbenzotriazol-5-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc2c(nnn2C)c1F
InChIInChI=1S/C12H12FN3O2/c1-3-18-10(17)7-5-8-4-6-9-12(11(8)13)14-15-16(9)2/h4-7H,3H2,1-2H3/b7-5+
InChIKeyNRWGQKWDLJRSRZ-FNORWQNLSA-N
MW249.25 g/mol
LogP1.68
Rot. Bonds3

About ethyl (E)-3-(4-fluoro-1-methylbenzotriazol-5-yl)prop-2-enoate

ethyl (E)-3-(4-fluoro-1-methylbenzotriazol-5-yl)prop-2-enoate (PubChem CID 118188836) has the molecular formula C12H12FN3O2 and a molecular weight of 249.25 g/mol. Its IUPAC name is ethyl (E)-3-(4-fluoro-1-methylbenzotriazol-5-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(4-fluoro-1-methylbenzotriazol-5-yl)prop-2-enoate
PubChem CID118188836
Molecular FormulaC12H12FN3O2
Molecular Weight249.25 g/mol
Exact Mass249.09
IUPAC Nameethyl (E)-3-(4-fluoro-1-methylbenzotriazol-5-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc2c(nnn2C)c1F
InChIInChI=1S/C12H12FN3O2/c1-3-18-10(17)7-5-8-4-6-9-12(11(8)13)14-15-16(9)2/h4-7H,3H2,1-2H3/b7-5+
InChIKeyNRWGQKWDLJRSRZ-FNORWQNLSA-N
XLogP1.68
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl (E)-3-(4-fluoro-1-methylbenzotriazol-5-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(4-fluoro-1-methylbenzotriazol-5-yl)prop-2-enoate (CID 118188836) is ethyl (E)-3-(4-fluoro-1-methylbenzotriazol-5-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(4-fluoro-1-methylbenzotriazol-5-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(4-fluoro-1-methylbenzotriazol-5-yl)prop-2-enoate is CCOC(=O)/C=C/c1ccc2c(nnn2C)c1F.
What is the InChIKey of ethyl (E)-3-(4-fluoro-1-methylbenzotriazol-5-yl)prop-2-enoate?
The InChIKey is NRWGQKWDLJRSRZ-FNORWQNLSA-N. The full InChI is InChI=1S/C12H12FN3O2/c1-3-18-10(17)7-5-8-4-6-9-12(11(8)13)14-15-16(9)2/h4-7H,3H2,1-2H3/b7-5+.
What are the key properties of ethyl (E)-3-(4-fluoro-1-methylbenzotriazol-5-yl)prop-2-enoate?
ethyl (E)-3-(4-fluoro-1-methylbenzotriazol-5-yl)prop-2-enoate has a molecular weight of 249.25 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(4-fluoro-1-methylbenzotriazol-5-yl)prop-2-enoate is sourced from PubChem (CID 118188836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).