(E)-3-(4-fluoro-1-methylbenzotriazol-5-yl)prop-2-enoic acid

C10H8FN3O2 — CID 118170090

IUPAC(E)-3-(4-fluoro-1-methylbenzotriazol-5-yl)prop-2-enoic acid
SMILESCn1nnc2c(F)c(/C=C/C(=O)O)ccc21
InChIInChI=1S/C10H8FN3O2/c1-14-7-4-2-6(3-5-8(15)16)9(11)10(7)12-13-14/h2-5H,1H3,(H,15,16)/b5-3+
InChIKeyYYHLIQLINNQUER-HWKANZROSA-N
MW221.19 g/mol
LogP1.21
Rot. Bonds2

About (E)-3-(4-fluoro-1-methylbenzotriazol-5-yl)prop-2-enoic acid

(E)-3-(4-fluoro-1-methylbenzotriazol-5-yl)prop-2-enoic acid (PubChem CID 118170090) has the molecular formula C10H8FN3O2 and a molecular weight of 221.19 g/mol. Its IUPAC name is (E)-3-(4-fluoro-1-methylbenzotriazol-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-fluoro-1-methylbenzotriazol-5-yl)prop-2-enoic acid
PubChem CID118170090
Molecular FormulaC10H8FN3O2
Molecular Weight221.19 g/mol
Exact Mass221.06
IUPAC Name(E)-3-(4-fluoro-1-methylbenzotriazol-5-yl)prop-2-enoic acid
SMILESCn1nnc2c(F)c(/C=C/C(=O)O)ccc21
InChIInChI=1S/C10H8FN3O2/c1-14-7-4-2-6(3-5-8(15)16)9(11)10(7)12-13-14/h2-5H,1H3,(H,15,16)/b5-3+
InChIKeyYYHLIQLINNQUER-HWKANZROSA-N
XLogP1.21
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.19
LogP ≤ 51.21
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluoro-1-methylbenzotriazol-5-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-fluoro-1-methylbenzotriazol-5-yl)prop-2-enoic acid (CID 118170090) is (E)-3-(4-fluoro-1-methylbenzotriazol-5-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-fluoro-1-methylbenzotriazol-5-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-fluoro-1-methylbenzotriazol-5-yl)prop-2-enoic acid is Cn1nnc2c(F)c(/C=C/C(=O)O)ccc21.
What is the InChIKey of (E)-3-(4-fluoro-1-methylbenzotriazol-5-yl)prop-2-enoic acid?
The InChIKey is YYHLIQLINNQUER-HWKANZROSA-N. The full InChI is InChI=1S/C10H8FN3O2/c1-14-7-4-2-6(3-5-8(15)16)9(11)10(7)12-13-14/h2-5H,1H3,(H,15,16)/b5-3+.
What are the key properties of (E)-3-(4-fluoro-1-methylbenzotriazol-5-yl)prop-2-enoic acid?
(E)-3-(4-fluoro-1-methylbenzotriazol-5-yl)prop-2-enoic acid has a molecular weight of 221.19 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluoro-1-methylbenzotriazol-5-yl)prop-2-enoic acid is sourced from PubChem (CID 118170090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).