3-chloro-1-propan-2-yl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile

C12H13ClN2 — CID 930294

IUPAC3-chloro-1-propan-2-yl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile
SMILESCC(C)c1nc(Cl)c(C#N)c2c1CCC2
InChIInChI=1S/C12H13ClN2/c1-7(2)11-9-5-3-4-8(9)10(6-14)12(13)15-11/h7H,3-5H2,1-2H3
InChIKeyJIWAAPORCIUBBF-UHFFFAOYSA-N
MW220.70 g/mol
LogP3.22
Rot. Bonds1

About 3-chloro-1-propan-2-yl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile

3-chloro-1-propan-2-yl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile (PubChem CID 930294) has the molecular formula C12H13ClN2 and a molecular weight of 220.70 g/mol. Its IUPAC name is 3-chloro-1-propan-2-yl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-1-propan-2-yl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile
PubChem CID930294
Molecular FormulaC12H13ClN2
Molecular Weight220.70 g/mol
Exact Mass220.08
IUPAC Name3-chloro-1-propan-2-yl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile
SMILESCC(C)c1nc(Cl)c(C#N)c2c1CCC2
InChIInChI=1S/C12H13ClN2/c1-7(2)11-9-5-3-4-8(9)10(6-14)12(13)15-11/h7H,3-5H2,1-2H3
InChIKeyJIWAAPORCIUBBF-UHFFFAOYSA-N
XLogP3.22
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.70
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-propan-2-yl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile?
The IUPAC name of 3-chloro-1-propan-2-yl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile (CID 930294) is 3-chloro-1-propan-2-yl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile.
What is the SMILES notation for 3-chloro-1-propan-2-yl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile?
The canonical SMILES for 3-chloro-1-propan-2-yl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile is CC(C)c1nc(Cl)c(C#N)c2c1CCC2.
What is the InChIKey of 3-chloro-1-propan-2-yl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile?
The InChIKey is JIWAAPORCIUBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2/c1-7(2)11-9-5-3-4-8(9)10(6-14)12(13)15-11/h7H,3-5H2,1-2H3.
What are the key properties of 3-chloro-1-propan-2-yl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile?
3-chloro-1-propan-2-yl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile has a molecular weight of 220.70 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-propan-2-yl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile is sourced from PubChem (CID 930294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).