(4,4-difluoro-3-methylbut-3-enyl) 1-(cyanomethyl)pyrrole-2-carboxylate

C12H12F2N2O2 — CID 69182569

IUPAC(4,4-difluoro-3-methylbut-3-enyl) 1-(cyanomethyl)pyrrole-2-carboxylate
SMILESCC(CCOC(=O)c1cccn1CC#N)=C(F)F
InChIInChI=1S/C12H12F2N2O2/c1-9(11(13)14)4-8-18-12(17)10-3-2-6-16(10)7-5-15/h2-3,6H,4,7-8H2,1H3
InChIKeyRKXCQNZBJGRMMB-UHFFFAOYSA-N
MW254.24 g/mol
LogP2.73
Rot. Bonds5

About (4,4-difluoro-3-methylbut-3-enyl) 1-(cyanomethyl)pyrrole-2-carboxylate

(4,4-difluoro-3-methylbut-3-enyl) 1-(cyanomethyl)pyrrole-2-carboxylate (PubChem CID 69182569) has the molecular formula C12H12F2N2O2 and a molecular weight of 254.24 g/mol. Its IUPAC name is (4,4-difluoro-3-methylbut-3-enyl) 1-(cyanomethyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Name(4,4-difluoro-3-methylbut-3-enyl) 1-(cyanomethyl)pyrrole-2-carboxylate
PubChem CID69182569
Molecular FormulaC12H12F2N2O2
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name(4,4-difluoro-3-methylbut-3-enyl) 1-(cyanomethyl)pyrrole-2-carboxylate
SMILESCC(CCOC(=O)c1cccn1CC#N)=C(F)F
InChIInChI=1S/C12H12F2N2O2/c1-9(11(13)14)4-8-18-12(17)10-3-2-6-16(10)7-5-15/h2-3,6H,4,7-8H2,1H3
InChIKeyRKXCQNZBJGRMMB-UHFFFAOYSA-N
XLogP2.73
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4,4-difluoro-3-methylbut-3-enyl) 1-(cyclopropylmethyl)pyrrole-2-carboxylate
CID 69178989
2-(2-acetylpyrrol-1-yl)acetonitrile
CID 79106170
1-(cyanomethyl)pyrrole-2-carboxylic acid
CID 51056070
propyl 1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate
CID 114609419
butyl 1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate
CID 114609431
ethyl 1-[2-(trifluoromethoxy)ethyl]pyrrole-2-carboxylate
CID 105421997
3-(1-methylpyrrole-2-carbonyl)oxypropyl 1-methylpyrrole-2-carboxylate
CID 55400779
[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 1-methylpyrrole-2-carboxylate
CID 6223637
ethyl 1-[(4-cyano-2-fluorophenyl)methyl]pyrrole-2-carboxylate
CID 105422091
5-(2-ethoxycarbonylpyrrol-1-yl)pentanoic acid
CID 83793284
ethyl 1-[2-(2-hydroxyethoxy)ethyl]pyrrole-2-carboxylate
CID 105422074
6,6,6-trifluorohexyl 1-methylpyrrole-2-carboxylate
CID 171341955

Frequently Asked Questions

What is the IUPAC name of (4,4-difluoro-3-methylbut-3-enyl) 1-(cyanomethyl)pyrrole-2-carboxylate?
The IUPAC name of (4,4-difluoro-3-methylbut-3-enyl) 1-(cyanomethyl)pyrrole-2-carboxylate (CID 69182569) is (4,4-difluoro-3-methylbut-3-enyl) 1-(cyanomethyl)pyrrole-2-carboxylate.
What is the SMILES notation for (4,4-difluoro-3-methylbut-3-enyl) 1-(cyanomethyl)pyrrole-2-carboxylate?
The canonical SMILES for (4,4-difluoro-3-methylbut-3-enyl) 1-(cyanomethyl)pyrrole-2-carboxylate is CC(CCOC(=O)c1cccn1CC#N)=C(F)F.
What is the InChIKey of (4,4-difluoro-3-methylbut-3-enyl) 1-(cyanomethyl)pyrrole-2-carboxylate?
The InChIKey is RKXCQNZBJGRMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O2/c1-9(11(13)14)4-8-18-12(17)10-3-2-6-16(10)7-5-15/h2-3,6H,4,7-8H2,1H3.
What are the key properties of (4,4-difluoro-3-methylbut-3-enyl) 1-(cyanomethyl)pyrrole-2-carboxylate?
(4,4-difluoro-3-methylbut-3-enyl) 1-(cyanomethyl)pyrrole-2-carboxylate has a molecular weight of 254.24 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoro-3-methylbut-3-enyl) 1-(cyanomethyl)pyrrole-2-carboxylate is sourced from PubChem (CID 69182569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).