1-benzyl-6-chloro-2,3-dihydropyrrolo[3,2-c]pyridine-7-carbonitrile

C15H12ClN3 — CID 788116

IUPAC1-benzyl-6-chloro-2,3-dihydropyrrolo[3,2-c]pyridine-7-carbonitrile
SMILESN#Cc1c(Cl)ncc2c1N(Cc1ccccc1)CC2
InChIInChI=1S/C15H12ClN3/c16-15-13(8-17)14-12(9-18-15)6-7-19(14)10-11-4-2-1-3-5-11/h1-5,9H,6-7,10H2
InChIKeyIVUBSTLZKRPWCD-UHFFFAOYSA-N
MW269.74 g/mol
LogP3.17
Rot. Bonds2

About 1-benzyl-6-chloro-2,3-dihydropyrrolo[3,2-c]pyridine-7-carbonitrile

1-benzyl-6-chloro-2,3-dihydropyrrolo[3,2-c]pyridine-7-carbonitrile (PubChem CID 788116) has the molecular formula C15H12ClN3 and a molecular weight of 269.74 g/mol. Its IUPAC name is 1-benzyl-6-chloro-2,3-dihydropyrrolo[3,2-c]pyridine-7-carbonitrile.

Molecular Properties

Compound Name1-benzyl-6-chloro-2,3-dihydropyrrolo[3,2-c]pyridine-7-carbonitrile
PubChem CID788116
Molecular FormulaC15H12ClN3
Molecular Weight269.74 g/mol
Exact Mass269.07
IUPAC Name1-benzyl-6-chloro-2,3-dihydropyrrolo[3,2-c]pyridine-7-carbonitrile
SMILESN#Cc1c(Cl)ncc2c1N(Cc1ccccc1)CC2
InChIInChI=1S/C15H12ClN3/c16-15-13(8-17)14-12(9-18-15)6-7-19(14)10-11-4-2-1-3-5-11/h1-5,9H,6-7,10H2
InChIKeyIVUBSTLZKRPWCD-UHFFFAOYSA-N
XLogP3.17
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.74
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-benzyl-6-chloro-2,3-dihydropyrrolo[3,2-c]pyridine-7-carbonitrile?
The IUPAC name of 1-benzyl-6-chloro-2,3-dihydropyrrolo[3,2-c]pyridine-7-carbonitrile (CID 788116) is 1-benzyl-6-chloro-2,3-dihydropyrrolo[3,2-c]pyridine-7-carbonitrile.
What is the SMILES notation for 1-benzyl-6-chloro-2,3-dihydropyrrolo[3,2-c]pyridine-7-carbonitrile?
The canonical SMILES for 1-benzyl-6-chloro-2,3-dihydropyrrolo[3,2-c]pyridine-7-carbonitrile is N#Cc1c(Cl)ncc2c1N(Cc1ccccc1)CC2.
What is the InChIKey of 1-benzyl-6-chloro-2,3-dihydropyrrolo[3,2-c]pyridine-7-carbonitrile?
The InChIKey is IVUBSTLZKRPWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3/c16-15-13(8-17)14-12(9-18-15)6-7-19(14)10-11-4-2-1-3-5-11/h1-5,9H,6-7,10H2.
What are the key properties of 1-benzyl-6-chloro-2,3-dihydropyrrolo[3,2-c]pyridine-7-carbonitrile?
1-benzyl-6-chloro-2,3-dihydropyrrolo[3,2-c]pyridine-7-carbonitrile has a molecular weight of 269.74 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-chloro-2,3-dihydropyrrolo[3,2-c]pyridine-7-carbonitrile is sourced from PubChem (CID 788116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).