1-[2-(3,4-dichlorophenyl)acetyl]piperidine-4-carbonitrile

C14H14Cl2N2O — CID 49064702

IUPAC1-[2-(3,4-dichlorophenyl)acetyl]piperidine-4-carbonitrile
SMILESN#CC1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C14H14Cl2N2O/c15-12-2-1-11(7-13(12)16)8-14(19)18-5-3-10(9-17)4-6-18/h1-2,7,10H,3-6,8H2
InChIKeyMTZHEXNOJDCVCK-UHFFFAOYSA-N
MW297.19 g/mol
LogP3.30
Rot. Bonds2

About 1-[2-(3,4-dichlorophenyl)acetyl]piperidine-4-carbonitrile

1-[2-(3,4-dichlorophenyl)acetyl]piperidine-4-carbonitrile (PubChem CID 49064702) has the molecular formula C14H14Cl2N2O and a molecular weight of 297.19 g/mol. Its IUPAC name is 1-[2-(3,4-dichlorophenyl)acetyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[2-(3,4-dichlorophenyl)acetyl]piperidine-4-carbonitrile
PubChem CID49064702
Molecular FormulaC14H14Cl2N2O
Molecular Weight297.19 g/mol
Exact Mass296.05
IUPAC Name1-[2-(3,4-dichlorophenyl)acetyl]piperidine-4-carbonitrile
SMILESN#CC1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C14H14Cl2N2O/c15-12-2-1-11(7-13(12)16)8-14(19)18-5-3-10(9-17)4-6-18/h1-2,7,10H,3-6,8H2
InChIKeyMTZHEXNOJDCVCK-UHFFFAOYSA-N
XLogP3.30
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.19
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,4-dichlorophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119562541
2-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylethanone
CID 10422618
1-(2-phenylacetyl)piperidine-4-carbonitrile
CID 39247378
2-(3,4-dichlorophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119562540
1-(azepan-1-yl)-2-(3,4-dichlorophenyl)ethanone
CID 60629303
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 95365649
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 55146937
1-(4-acetylpiperazin-1-yl)-2-(3,4-dichlorophenyl)ethanone
CID 112763003
2-(3,4-dichlorophenyl)-1-morpholin-4-ylethanone
CID 1485657
1-[2-(3,5-dimethylphenyl)acetyl]piperidine-4-carbonitrile
CID 174745479
2-(3,4-dichlorophenyl)-1-[(3R,5S)-3,5-dimethyl-1,4-diazepan-1-yl]ethanone
CID 143445652
1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)ethanone
CID 134061564

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dichlorophenyl)acetyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[2-(3,4-dichlorophenyl)acetyl]piperidine-4-carbonitrile (CID 49064702) is 1-[2-(3,4-dichlorophenyl)acetyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[2-(3,4-dichlorophenyl)acetyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[2-(3,4-dichlorophenyl)acetyl]piperidine-4-carbonitrile is N#CC1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 1-[2-(3,4-dichlorophenyl)acetyl]piperidine-4-carbonitrile?
The InChIKey is MTZHEXNOJDCVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2O/c15-12-2-1-11(7-13(12)16)8-14(19)18-5-3-10(9-17)4-6-18/h1-2,7,10H,3-6,8H2.
What are the key properties of 1-[2-(3,4-dichlorophenyl)acetyl]piperidine-4-carbonitrile?
1-[2-(3,4-dichlorophenyl)acetyl]piperidine-4-carbonitrile has a molecular weight of 297.19 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dichlorophenyl)acetyl]piperidine-4-carbonitrile is sourced from PubChem (CID 49064702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).