(1S)-2-(4-chlorobutanoyl)-1H-isoquinoline-1-carbonitrile

C14H13ClN2O — CID 40569982

IUPAC(1S)-2-(4-chlorobutanoyl)-1H-isoquinoline-1-carbonitrile
SMILESN#C[C@@H]1c2ccccc2C=CN1C(=O)CCCCl
InChIInChI=1S/C14H13ClN2O/c15-8-3-6-14(18)17-9-7-11-4-1-2-5-12(11)13(17)10-16/h1-2,4-5,7,9,13H,3,6,8H2/t13-/m1/s1
InChIKeyHQCYYDZZWJXIFC-CYBMUJFWSA-N
MW260.72 g/mol
LogP3.08
Rot. Bonds3

About (1S)-2-(4-chlorobutanoyl)-1H-isoquinoline-1-carbonitrile

(1S)-2-(4-chlorobutanoyl)-1H-isoquinoline-1-carbonitrile (PubChem CID 40569982) has the molecular formula C14H13ClN2O and a molecular weight of 260.72 g/mol. Its IUPAC name is (1S)-2-(4-chlorobutanoyl)-1H-isoquinoline-1-carbonitrile.

Molecular Properties

Compound Name(1S)-2-(4-chlorobutanoyl)-1H-isoquinoline-1-carbonitrile
PubChem CID40569982
Molecular FormulaC14H13ClN2O
Molecular Weight260.72 g/mol
Exact Mass260.07
IUPAC Name(1S)-2-(4-chlorobutanoyl)-1H-isoquinoline-1-carbonitrile
SMILESN#C[C@@H]1c2ccccc2C=CN1C(=O)CCCCl
InChIInChI=1S/C14H13ClN2O/c15-8-3-6-14(18)17-9-7-11-4-1-2-5-12(11)13(17)10-16/h1-2,4-5,7,9,13H,3,6,8H2/t13-/m1/s1
InChIKeyHQCYYDZZWJXIFC-CYBMUJFWSA-N
XLogP3.08
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.72
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-(4-chlorobutanoyl)-1H-isoquinoline-1-carbonitrile?
The IUPAC name of (1S)-2-(4-chlorobutanoyl)-1H-isoquinoline-1-carbonitrile (CID 40569982) is (1S)-2-(4-chlorobutanoyl)-1H-isoquinoline-1-carbonitrile.
What is the SMILES notation for (1S)-2-(4-chlorobutanoyl)-1H-isoquinoline-1-carbonitrile?
The canonical SMILES for (1S)-2-(4-chlorobutanoyl)-1H-isoquinoline-1-carbonitrile is N#C[C@@H]1c2ccccc2C=CN1C(=O)CCCCl.
What is the InChIKey of (1S)-2-(4-chlorobutanoyl)-1H-isoquinoline-1-carbonitrile?
The InChIKey is HQCYYDZZWJXIFC-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H13ClN2O/c15-8-3-6-14(18)17-9-7-11-4-1-2-5-12(11)13(17)10-16/h1-2,4-5,7,9,13H,3,6,8H2/t13-/m1/s1.
What are the key properties of (1S)-2-(4-chlorobutanoyl)-1H-isoquinoline-1-carbonitrile?
(1S)-2-(4-chlorobutanoyl)-1H-isoquinoline-1-carbonitrile has a molecular weight of 260.72 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(4-chlorobutanoyl)-1H-isoquinoline-1-carbonitrile is sourced from PubChem (CID 40569982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).