(Z)-2-(4-tert-butylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile

C17H18N2 — CID 11543340

IUPAC(Z)-2-(4-tert-butylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile
SMILESCC(C)(C)c1ccc(/C(C#N)=C/c2ccc[nH]2)cc1
InChIInChI=1S/C17H18N2/c1-17(2,3)15-8-6-13(7-9-15)14(12-18)11-16-5-4-10-19-16/h4-11,19H,1-3H3/b14-11+
InChIKeyVIXUSGAOCLPRMQ-SDNWHVSQSA-N
MW250.34 g/mol
LogP4.38
Rot. Bonds2

About (Z)-2-(4-tert-butylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile

(Z)-2-(4-tert-butylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile (PubChem CID 11543340) has the molecular formula C17H18N2 and a molecular weight of 250.34 g/mol. Its IUPAC name is (Z)-2-(4-tert-butylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(4-tert-butylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile
PubChem CID11543340
Molecular FormulaC17H18N2
Molecular Weight250.34 g/mol
Exact Mass250.15
IUPAC Name(Z)-2-(4-tert-butylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile
SMILESCC(C)(C)c1ccc(/C(C#N)=C/c2ccc[nH]2)cc1
InChIInChI=1S/C17H18N2/c1-17(2,3)15-8-6-13(7-9-15)14(12-18)11-16-5-4-10-19-16/h4-11,19H,1-3H3/b14-11+
InChIKeyVIXUSGAOCLPRMQ-SDNWHVSQSA-N
XLogP4.38
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 54.38
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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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-tert-butylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(4-tert-butylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile (CID 11543340) is (Z)-2-(4-tert-butylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(4-tert-butylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(4-tert-butylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile is CC(C)(C)c1ccc(/C(C#N)=C/c2ccc[nH]2)cc1.
What is the InChIKey of (Z)-2-(4-tert-butylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile?
The InChIKey is VIXUSGAOCLPRMQ-SDNWHVSQSA-N. The full InChI is InChI=1S/C17H18N2/c1-17(2,3)15-8-6-13(7-9-15)14(12-18)11-16-5-4-10-19-16/h4-11,19H,1-3H3/b14-11+.
What are the key properties of (Z)-2-(4-tert-butylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile?
(Z)-2-(4-tert-butylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile has a molecular weight of 250.34 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-tert-butylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 11543340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).