1-(4-chlorobutyl)pyrrole-2-carbonitrile

C9H11ClN2 — CID 114650701

IUPAC1-(4-chlorobutyl)pyrrole-2-carbonitrile
SMILESN#Cc1cccn1CCCCCl
InChIInChI=1S/C9H11ClN2/c10-5-1-2-6-12-7-3-4-9(12)8-11/h3-4,7H,1-2,5-6H2
InChIKeySMHONTPFCDNHDI-UHFFFAOYSA-N
MW182.65 g/mol
LogP2.38
Rot. Bonds4

About 1-(4-chlorobutyl)pyrrole-2-carbonitrile

1-(4-chlorobutyl)pyrrole-2-carbonitrile (PubChem CID 114650701) has the molecular formula C9H11ClN2 and a molecular weight of 182.65 g/mol. Its IUPAC name is 1-(4-chlorobutyl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-(4-chlorobutyl)pyrrole-2-carbonitrile
PubChem CID114650701
Molecular FormulaC9H11ClN2
Molecular Weight182.65 g/mol
Exact Mass182.06
IUPAC Name1-(4-chlorobutyl)pyrrole-2-carbonitrile
SMILESN#Cc1cccn1CCCCCl
InChIInChI=1S/C9H11ClN2/c10-5-1-2-6-12-7-3-4-9(12)8-11/h3-4,7H,1-2,5-6H2
InChIKeySMHONTPFCDNHDI-UHFFFAOYSA-N
XLogP2.38
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.65
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobutyl)pyrrole-2-carbonitrile?
The IUPAC name of 1-(4-chlorobutyl)pyrrole-2-carbonitrile (CID 114650701) is 1-(4-chlorobutyl)pyrrole-2-carbonitrile.
What is the SMILES notation for 1-(4-chlorobutyl)pyrrole-2-carbonitrile?
The canonical SMILES for 1-(4-chlorobutyl)pyrrole-2-carbonitrile is N#Cc1cccn1CCCCCl.
What is the InChIKey of 1-(4-chlorobutyl)pyrrole-2-carbonitrile?
The InChIKey is SMHONTPFCDNHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2/c10-5-1-2-6-12-7-3-4-9(12)8-11/h3-4,7H,1-2,5-6H2.
What are the key properties of 1-(4-chlorobutyl)pyrrole-2-carbonitrile?
1-(4-chlorobutyl)pyrrole-2-carbonitrile has a molecular weight of 182.65 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobutyl)pyrrole-2-carbonitrile is sourced from PubChem (CID 114650701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).