1-(2-chloroacetyl)-3,4-dihydro-2H-quinoline-5-carbonitrile

C12H11ClN2O — CID 166409152

IUPAC1-(2-chloroacetyl)-3,4-dihydro-2H-quinoline-5-carbonitrile
SMILESN#Cc1cccc2c1CCCN2C(=O)CCl
InChIInChI=1S/C12H11ClN2O/c13-7-12(16)15-6-2-4-10-9(8-14)3-1-5-11(10)15/h1,3,5H,2,4,6-7H2
InChIKeyPFTPCEXCMVZSDF-UHFFFAOYSA-N
MW234.69 g/mol
LogP2.08
Rot. Bonds1

About 1-(2-chloroacetyl)-3,4-dihydro-2H-quinoline-5-carbonitrile

1-(2-chloroacetyl)-3,4-dihydro-2H-quinoline-5-carbonitrile (PubChem CID 166409152) has the molecular formula C12H11ClN2O and a molecular weight of 234.69 g/mol. Its IUPAC name is 1-(2-chloroacetyl)-3,4-dihydro-2H-quinoline-5-carbonitrile.

Molecular Properties

Compound Name1-(2-chloroacetyl)-3,4-dihydro-2H-quinoline-5-carbonitrile
PubChem CID166409152
Molecular FormulaC12H11ClN2O
Molecular Weight234.69 g/mol
Exact Mass234.06
IUPAC Name1-(2-chloroacetyl)-3,4-dihydro-2H-quinoline-5-carbonitrile
SMILESN#Cc1cccc2c1CCCN2C(=O)CCl
InChIInChI=1S/C12H11ClN2O/c13-7-12(16)15-6-2-4-10-9(8-14)3-1-5-11(10)15/h1,3,5H,2,4,6-7H2
InChIKeyPFTPCEXCMVZSDF-UHFFFAOYSA-N
XLogP2.08
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.69
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-acetyl-2,3-dihydroindole-4-carbonitrile
CID 82655574
1-(2,2,2-trifluoroacetyl)-2,3-dihydroindole-4-carbonitrile
CID 119008445
1-(2-cyclopropylfuran-3-carbonyl)-3,4-dihydro-2H-quinoline-5-carbonitrile
CID 126838178
2-chloro-1-(5,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 131264590
1-(2-chloroacetyl)-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 167804593
3-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanoic acid
CID 156507049
2-amino-1-[5-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 18321799
5-chloro-2-[[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]amino]benzonitrile
CID 133285965
1-amino-2,3-dihydroindole-4-carbonitrile
CID 175227069
1-[(2S)-3-(2-cyanophenoxy)-2-hydroxy-2-methylpropanoyl]-2,3-dihydroindole-4-carbonitrile
CID 90655070
2-chloro-1-(1-phenyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl)ethanone
CID 166431919
3-[[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]amino]benzonitrile
CID 109034990

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroacetyl)-3,4-dihydro-2H-quinoline-5-carbonitrile?
The IUPAC name of 1-(2-chloroacetyl)-3,4-dihydro-2H-quinoline-5-carbonitrile (CID 166409152) is 1-(2-chloroacetyl)-3,4-dihydro-2H-quinoline-5-carbonitrile.
What is the SMILES notation for 1-(2-chloroacetyl)-3,4-dihydro-2H-quinoline-5-carbonitrile?
The canonical SMILES for 1-(2-chloroacetyl)-3,4-dihydro-2H-quinoline-5-carbonitrile is N#Cc1cccc2c1CCCN2C(=O)CCl.
What is the InChIKey of 1-(2-chloroacetyl)-3,4-dihydro-2H-quinoline-5-carbonitrile?
The InChIKey is PFTPCEXCMVZSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O/c13-7-12(16)15-6-2-4-10-9(8-14)3-1-5-11(10)15/h1,3,5H,2,4,6-7H2.
What are the key properties of 1-(2-chloroacetyl)-3,4-dihydro-2H-quinoline-5-carbonitrile?
1-(2-chloroacetyl)-3,4-dihydro-2H-quinoline-5-carbonitrile has a molecular weight of 234.69 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroacetyl)-3,4-dihydro-2H-quinoline-5-carbonitrile is sourced from PubChem (CID 166409152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).