(E)-3-[1-methyl-4-(2-phenylacetyl)pyrrol-2-yl]prop-2-enenitrile

C16H14N2O — CID 10988706

IUPAC(E)-3-[1-methyl-4-(2-phenylacetyl)pyrrol-2-yl]prop-2-enenitrile
SMILESCn1cc(C(=O)Cc2ccccc2)cc1/C=C/C#N
InChIInChI=1S/C16H14N2O/c1-18-12-14(11-15(18)8-5-9-17)16(19)10-13-6-3-2-4-7-13/h2-8,11-12H,10H2,1H3/b8-5+
InChIKeyWGRRAWCKSKFUOH-VMPITWQZSA-N
MW250.30 g/mol
LogP2.99
Rot. Bonds4

About (E)-3-[1-methyl-4-(2-phenylacetyl)pyrrol-2-yl]prop-2-enenitrile

(E)-3-[1-methyl-4-(2-phenylacetyl)pyrrol-2-yl]prop-2-enenitrile (PubChem CID 10988706) has the molecular formula C16H14N2O and a molecular weight of 250.30 g/mol. Its IUPAC name is (E)-3-[1-methyl-4-(2-phenylacetyl)pyrrol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[1-methyl-4-(2-phenylacetyl)pyrrol-2-yl]prop-2-enenitrile
PubChem CID10988706
Molecular FormulaC16H14N2O
Molecular Weight250.30 g/mol
Exact Mass250.11
IUPAC Name(E)-3-[1-methyl-4-(2-phenylacetyl)pyrrol-2-yl]prop-2-enenitrile
SMILESCn1cc(C(=O)Cc2ccccc2)cc1/C=C/C#N
InChIInChI=1S/C16H14N2O/c1-18-12-14(11-15(18)8-5-9-17)16(19)10-13-6-3-2-4-7-13/h2-8,11-12H,10H2,1H3/b8-5+
InChIKeyWGRRAWCKSKFUOH-VMPITWQZSA-N
XLogP2.99
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (E)-3-[1-methyl-4-(2-phenylacetyl)pyrrol-2-yl]prop-2-enenitrile?
The IUPAC name of (E)-3-[1-methyl-4-(2-phenylacetyl)pyrrol-2-yl]prop-2-enenitrile (CID 10988706) is (E)-3-[1-methyl-4-(2-phenylacetyl)pyrrol-2-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[1-methyl-4-(2-phenylacetyl)pyrrol-2-yl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[1-methyl-4-(2-phenylacetyl)pyrrol-2-yl]prop-2-enenitrile is Cn1cc(C(=O)Cc2ccccc2)cc1/C=C/C#N.
What is the InChIKey of (E)-3-[1-methyl-4-(2-phenylacetyl)pyrrol-2-yl]prop-2-enenitrile?
The InChIKey is WGRRAWCKSKFUOH-VMPITWQZSA-N. The full InChI is InChI=1S/C16H14N2O/c1-18-12-14(11-15(18)8-5-9-17)16(19)10-13-6-3-2-4-7-13/h2-8,11-12H,10H2,1H3/b8-5+.
What are the key properties of (E)-3-[1-methyl-4-(2-phenylacetyl)pyrrol-2-yl]prop-2-enenitrile?
(E)-3-[1-methyl-4-(2-phenylacetyl)pyrrol-2-yl]prop-2-enenitrile has a molecular weight of 250.30 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-methyl-4-(2-phenylacetyl)pyrrol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 10988706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).