(Z)-2-(3,4-difluorophenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile

C13H8F2N2 — CID 11492336

IUPAC(Z)-2-(3,4-difluorophenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc[nH]1)c1ccc(F)c(F)c1
InChIInChI=1S/C13H8F2N2/c14-12-4-3-9(7-13(12)15)10(8-16)6-11-2-1-5-17-11/h1-7,17H/b10-6+
InChIKeyNSKZZJWQRHOSRT-UXBLZVDNSA-N
MW230.22 g/mol
LogP3.36
Rot. Bonds2

About (Z)-2-(3,4-difluorophenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile

(Z)-2-(3,4-difluorophenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile (PubChem CID 11492336) has the molecular formula C13H8F2N2 and a molecular weight of 230.22 g/mol. Its IUPAC name is (Z)-2-(3,4-difluorophenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(3,4-difluorophenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile
PubChem CID11492336
Molecular FormulaC13H8F2N2
Molecular Weight230.22 g/mol
Exact Mass230.07
IUPAC Name(Z)-2-(3,4-difluorophenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc[nH]1)c1ccc(F)c(F)c1
InChIInChI=1S/C13H8F2N2/c14-12-4-3-9(7-13(12)15)10(8-16)6-11-2-1-5-17-11/h1-7,17H/b10-6+
InChIKeyNSKZZJWQRHOSRT-UXBLZVDNSA-N
XLogP3.36
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[(Z)-1-cyano-2-(1H-pyrrol-2-yl)ethenyl]benzonitrile
CID 6240680
(Z)-2-(3-methylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile
CID 11694153
2-(1H-benzimidazol-2-yl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile
CID 3149509
(E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enethioamide
CID 24650034
2-(3,4-difluorophenyl)-3-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]prop-2-enenitrile
CID 68691065
2,3-bis(4-chlorophenyl)prop-2-enenitrile
CID 19419
2-[(3,4-difluorophenyl)methylidene]propanedinitrile
CID 786126
3,4-difluoro-N-(1H-pyrrol-2-ylmethyl)benzamide
CID 110445664
3-(4-chlorophenyl)-2-(3-hydroxyphenyl)prop-2-enenitrile
CID 66746876
(E)-2,3-bis(3-chlorophenyl)prop-2-enenitrile
CID 696997
3-[2-(4-chlorophenyl)-1-cyanoethenyl]benzonitrile
CID 3913504
3-chloro-3-(3,4-difluorophenyl)-2-methylprop-2-enenitrile
CID 76922482

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(3,4-difluorophenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(3,4-difluorophenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile (CID 11492336) is (Z)-2-(3,4-difluorophenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(3,4-difluorophenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(3,4-difluorophenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile is N#C/C(=C\c1ccc[nH]1)c1ccc(F)c(F)c1.
What is the InChIKey of (Z)-2-(3,4-difluorophenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile?
The InChIKey is NSKZZJWQRHOSRT-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H8F2N2/c14-12-4-3-9(7-13(12)15)10(8-16)6-11-2-1-5-17-11/h1-7,17H/b10-6+.
What are the key properties of (Z)-2-(3,4-difluorophenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile?
(Z)-2-(3,4-difluorophenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile has a molecular weight of 230.22 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(3,4-difluorophenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 11492336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).