(E)-3-(1-propylpyrrol-2-yl)prop-2-enenitrile

C10H12N2 — CID 66442857

IUPAC(E)-3-(1-propylpyrrol-2-yl)prop-2-enenitrile
SMILESCCCn1cccc1/C=C/C#N
InChIInChI=1S/C10H12N2/c1-2-8-12-9-4-6-10(12)5-3-7-11/h3-6,9H,2,8H2,1H3/b5-3+
InChIKeyNDGWRHMLAQETOB-HWKANZROSA-N
MW160.22 g/mol
LogP2.43
Rot. Bonds3

About (E)-3-(1-propylpyrrol-2-yl)prop-2-enenitrile

(E)-3-(1-propylpyrrol-2-yl)prop-2-enenitrile (PubChem CID 66442857) has the molecular formula C10H12N2 and a molecular weight of 160.22 g/mol. Its IUPAC name is (E)-3-(1-propylpyrrol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(1-propylpyrrol-2-yl)prop-2-enenitrile
PubChem CID66442857
Molecular FormulaC10H12N2
Molecular Weight160.22 g/mol
Exact Mass160.10
IUPAC Name(E)-3-(1-propylpyrrol-2-yl)prop-2-enenitrile
SMILESCCCn1cccc1/C=C/C#N
InChIInChI=1S/C10H12N2/c1-2-8-12-9-4-6-10(12)5-3-7-11/h3-6,9H,2,8H2,1H3/b5-3+
InChIKeyNDGWRHMLAQETOB-HWKANZROSA-N
XLogP2.43
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-propylpyrrol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(1-propylpyrrol-2-yl)prop-2-enenitrile (CID 66442857) is (E)-3-(1-propylpyrrol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(1-propylpyrrol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(1-propylpyrrol-2-yl)prop-2-enenitrile is CCCn1cccc1/C=C/C#N.
What is the InChIKey of (E)-3-(1-propylpyrrol-2-yl)prop-2-enenitrile?
The InChIKey is NDGWRHMLAQETOB-HWKANZROSA-N. The full InChI is InChI=1S/C10H12N2/c1-2-8-12-9-4-6-10(12)5-3-7-11/h3-6,9H,2,8H2,1H3/b5-3+.
What are the key properties of (E)-3-(1-propylpyrrol-2-yl)prop-2-enenitrile?
(E)-3-(1-propylpyrrol-2-yl)prop-2-enenitrile has a molecular weight of 160.22 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-propylpyrrol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 66442857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).