1-(3-chloropropyl)pyrrole-2-carbonitrile

C8H9ClN2 — CID 114650702

IUPAC1-(3-chloropropyl)pyrrole-2-carbonitrile
SMILESN#Cc1cccn1CCCCl
InChIInChI=1S/C8H9ClN2/c9-4-2-6-11-5-1-3-8(11)7-10/h1,3,5H,2,4,6H2
InChIKeyNMXQPBCDMNMCJZ-UHFFFAOYSA-N
MW168.63 g/mol
LogP1.99
Rot. Bonds3

About 1-(3-chloropropyl)pyrrole-2-carbonitrile

1-(3-chloropropyl)pyrrole-2-carbonitrile (PubChem CID 114650702) has the molecular formula C8H9ClN2 and a molecular weight of 168.63 g/mol. Its IUPAC name is 1-(3-chloropropyl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-(3-chloropropyl)pyrrole-2-carbonitrile
PubChem CID114650702
Molecular FormulaC8H9ClN2
Molecular Weight168.63 g/mol
Exact Mass168.05
IUPAC Name1-(3-chloropropyl)pyrrole-2-carbonitrile
SMILESN#Cc1cccn1CCCCl
InChIInChI=1S/C8H9ClN2/c9-4-2-6-11-5-1-3-8(11)7-10/h1,3,5H,2,4,6H2
InChIKeyNMXQPBCDMNMCJZ-UHFFFAOYSA-N
XLogP1.99
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.63
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorobutyl)pyrrole-2-carbonitrile
CID 114650701
1-(2-bromoethyl)pyrrole-2-carbonitrile
CID 114650712
1-[2-(2-methylimidazol-1-yl)ethyl]pyrrole-2-carbonitrile
CID 114652667
1-(4-cyano-4-methylpentyl)pyrrole-2-carbonitrile
CID 114650903
5-(2-cyanopyrrol-1-yl)pentanehydrazide
CID 114655501
1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-2-carbonitrile
CID 114653077
1-(2-pyridin-4-ylethyl)pyrrole-2-carbonitrile
CID 114652615
1-[3-(6-aminopurin-9-yl)propyl]pyrrole-2-carbonitrile
CID 114650911
1-[2-(2-methoxyphenoxy)ethyl]pyrrole-2-carbonitrile
CID 114652751
1-(2,2-difluoroethyl)pyrrole-2-carbonitrile
CID 84650304
1-(methoxymethyl)pyrrole-2-carbonitrile
CID 112692720
1-[(1-methylimidazol-2-yl)methyl]pyrrole-2-carbonitrile
CID 114652451

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropyl)pyrrole-2-carbonitrile?
The IUPAC name of 1-(3-chloropropyl)pyrrole-2-carbonitrile (CID 114650702) is 1-(3-chloropropyl)pyrrole-2-carbonitrile.
What is the SMILES notation for 1-(3-chloropropyl)pyrrole-2-carbonitrile?
The canonical SMILES for 1-(3-chloropropyl)pyrrole-2-carbonitrile is N#Cc1cccn1CCCCl.
What is the InChIKey of 1-(3-chloropropyl)pyrrole-2-carbonitrile?
The InChIKey is NMXQPBCDMNMCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2/c9-4-2-6-11-5-1-3-8(11)7-10/h1,3,5H,2,4,6H2.
What are the key properties of 1-(3-chloropropyl)pyrrole-2-carbonitrile?
1-(3-chloropropyl)pyrrole-2-carbonitrile has a molecular weight of 168.63 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropyl)pyrrole-2-carbonitrile is sourced from PubChem (CID 114650702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).