2,6-dichloro-4-[(2S)-2-methylpiperidine-1-carbonyl]benzonitrile

C14H14Cl2N2O — CID 94861983

IUPAC2,6-dichloro-4-[(2S)-2-methylpiperidine-1-carbonyl]benzonitrile
SMILESC[C@H]1CCCCN1C(=O)c1cc(Cl)c(C#N)c(Cl)c1
InChIInChI=1S/C14H14Cl2N2O/c1-9-4-2-3-5-18(9)14(19)10-6-12(15)11(8-17)13(16)7-10/h6-7,9H,2-5H2,1H3/t9-/m0/s1
InChIKeyYRGJUKCSLDXFAE-VIFPVBQESA-N
MW297.19 g/mol
LogP3.88
Rot. Bonds1

About 2,6-dichloro-4-[(2S)-2-methylpiperidine-1-carbonyl]benzonitrile

2,6-dichloro-4-[(2S)-2-methylpiperidine-1-carbonyl]benzonitrile (PubChem CID 94861983) has the molecular formula C14H14Cl2N2O and a molecular weight of 297.19 g/mol. Its IUPAC name is 2,6-dichloro-4-[(2S)-2-methylpiperidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name2,6-dichloro-4-[(2S)-2-methylpiperidine-1-carbonyl]benzonitrile
PubChem CID94861983
Molecular FormulaC14H14Cl2N2O
Molecular Weight297.19 g/mol
Exact Mass296.05
IUPAC Name2,6-dichloro-4-[(2S)-2-methylpiperidine-1-carbonyl]benzonitrile
SMILESC[C@H]1CCCCN1C(=O)c1cc(Cl)c(C#N)c(Cl)c1
InChIInChI=1S/C14H14Cl2N2O/c1-9-4-2-3-5-18(9)14(19)10-6-12(15)11(8-17)13(16)7-10/h6-7,9H,2-5H2,1H3/t9-/m0/s1
InChIKeyYRGJUKCSLDXFAE-VIFPVBQESA-N
XLogP3.88
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.19
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(2S)-2-methylpiperidin-1-yl]-(3,4,5-trichlorophenyl)methanone
CID 94861975
[2,6-dichloro-4-[(2R)-2-methylpiperidine-1-carbonyl]phenyl] thiocyanate
CID 94861980
[3,5-dichloro-4-[(2R)-2-methylpiperidine-1-carbonyl]phenyl]-[(2R)-2-methylpiperidin-1-yl]methanone
CID 94071084
(3-chloro-4-iodophenyl)-(2-methylpiperidin-1-yl)methanone
CID 103734678
3-[(2S)-2-methylpiperidine-1-carbonyl]benzonitrile
CID 2553523
(3-bromo-4-chlorophenyl)-(2-methylpiperidin-1-yl)methanone
CID 103841523
(3-bromo-5-chlorophenyl)-(2-methylazepan-1-yl)methanone
CID 114019994
3-chloro-5-(2-methylpiperidine-1-carbonyl)benzenesulfonyl chloride
CID 65369073
[3-chloro-4-(methylamino)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 62170769
[3-(2-methylpiperidine-1-carbonyl)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 5008991
(4-tert-butyl-3-chlorophenyl)-(2-methylpyrrolidin-1-yl)methanone
CID 142238320
2-[3-(2-methylpiperidine-1-carbonyl)phenyl]acetonitrile
CID 82179313

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-[(2S)-2-methylpiperidine-1-carbonyl]benzonitrile?
The IUPAC name of 2,6-dichloro-4-[(2S)-2-methylpiperidine-1-carbonyl]benzonitrile (CID 94861983) is 2,6-dichloro-4-[(2S)-2-methylpiperidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 2,6-dichloro-4-[(2S)-2-methylpiperidine-1-carbonyl]benzonitrile?
The canonical SMILES for 2,6-dichloro-4-[(2S)-2-methylpiperidine-1-carbonyl]benzonitrile is C[C@H]1CCCCN1C(=O)c1cc(Cl)c(C#N)c(Cl)c1.
What is the InChIKey of 2,6-dichloro-4-[(2S)-2-methylpiperidine-1-carbonyl]benzonitrile?
The InChIKey is YRGJUKCSLDXFAE-VIFPVBQESA-N. The full InChI is InChI=1S/C14H14Cl2N2O/c1-9-4-2-3-5-18(9)14(19)10-6-12(15)11(8-17)13(16)7-10/h6-7,9H,2-5H2,1H3/t9-/m0/s1.
What are the key properties of 2,6-dichloro-4-[(2S)-2-methylpiperidine-1-carbonyl]benzonitrile?
2,6-dichloro-4-[(2S)-2-methylpiperidine-1-carbonyl]benzonitrile has a molecular weight of 297.19 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-[(2S)-2-methylpiperidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 94861983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).