cis-(1S,3S)-3-(2-chlorophenyl)-2,2-dimethylcyclopropane-1-carbonitrile

C12H12ClN — CID 101229475

IUPACcis-(1S,3S)-3-(2-chlorophenyl)-2,2-dimethylcyclopropane-1-carbonitrile
SMILESCC1(C)[C@@H](C#N)[C@@H]1c1ccccc1Cl
InChIInChI=1S/C12H12ClN/c1-12(2)9(7-14)11(12)8-5-3-4-6-10(8)13/h3-6,9,11H,1-2H3/t9-,11-/m0/s1
InChIKeyHXNYJDBEKWUXSO-ONGXEEELSA-N
MW205.69 g/mol
LogP3.60
Rot. Bonds1

About cis-(1S,3S)-3-(2-chlorophenyl)-2,2-dimethylcyclopropane-1-carbonitrile

cis-(1S,3S)-3-(2-chlorophenyl)-2,2-dimethylcyclopropane-1-carbonitrile (PubChem CID 101229475) has the molecular formula C12H12ClN and a molecular weight of 205.69 g/mol. Its IUPAC name is cis-(1S,3S)-3-(2-chlorophenyl)-2,2-dimethylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Namecis-(1S,3S)-3-(2-chlorophenyl)-2,2-dimethylcyclopropane-1-carbonitrile
PubChem CID101229475
Molecular FormulaC12H12ClN
Molecular Weight205.69 g/mol
Exact Mass205.07
IUPAC Namecis-(1S,3S)-3-(2-chlorophenyl)-2,2-dimethylcyclopropane-1-carbonitrile
SMILESCC1(C)[C@@H](C#N)[C@@H]1c1ccccc1Cl
InChIInChI=1S/C12H12ClN/c1-12(2)9(7-14)11(12)8-5-3-4-6-10(8)13/h3-6,9,11H,1-2H3/t9-,11-/m0/s1
InChIKeyHXNYJDBEKWUXSO-ONGXEEELSA-N
XLogP3.60
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.69
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(1S,2R,3R)-2-(2-chlorophenyl)-1,3-dicyanocyclopropane-1-carboxamide
CID 51796860
(2S,3S)-3-(2-chlorophenyl)bicyclo[2.2.2]octane-2-carbonitrile
CID 18610714
(4S,5S)-4-(2-chlorophenyl)-2,2,5-trimethyl-1,3-dioxolane
CID 118141605
(4S)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 6933118
6-(2-chlorophenyl)piperidine-3-carbonitrile
CID 117168145
(15S,16S)-15-chlorotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarbonitrile
CID 124925583
4-(2-chlorophenyl)-1-methylcyclohexan-1-ol
CID 173109807
2-(2-chlorophenyl)oxane-4-carbonitrile
CID 175699974
trans-(2S,3S)-2-(2-chlorophenyl)-3-(thiophene-2-carbonyl)cyclopropane-1,1-dicarbonitrile
CID 141139275
1-(2-chlorophenyl)-5,7-dimethyl-4,6,8-trioxo-5,7-diazaspiro[2.5]octane-2,2-dicarbonitrile
CID 91741869
(1R,3R,4S,7R)-3-(2-chlorophenyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
CID 124774699
8-(2-chlorophenyl)-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 78428225

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-3-(2-chlorophenyl)-2,2-dimethylcyclopropane-1-carbonitrile?
The IUPAC name of cis-(1S,3S)-3-(2-chlorophenyl)-2,2-dimethylcyclopropane-1-carbonitrile (CID 101229475) is cis-(1S,3S)-3-(2-chlorophenyl)-2,2-dimethylcyclopropane-1-carbonitrile.
What is the SMILES notation for cis-(1S,3S)-3-(2-chlorophenyl)-2,2-dimethylcyclopropane-1-carbonitrile?
The canonical SMILES for cis-(1S,3S)-3-(2-chlorophenyl)-2,2-dimethylcyclopropane-1-carbonitrile is CC1(C)[C@@H](C#N)[C@@H]1c1ccccc1Cl.
What is the InChIKey of cis-(1S,3S)-3-(2-chlorophenyl)-2,2-dimethylcyclopropane-1-carbonitrile?
The InChIKey is HXNYJDBEKWUXSO-ONGXEEELSA-N. The full InChI is InChI=1S/C12H12ClN/c1-12(2)9(7-14)11(12)8-5-3-4-6-10(8)13/h3-6,9,11H,1-2H3/t9-,11-/m0/s1.
What are the key properties of cis-(1S,3S)-3-(2-chlorophenyl)-2,2-dimethylcyclopropane-1-carbonitrile?
cis-(1S,3S)-3-(2-chlorophenyl)-2,2-dimethylcyclopropane-1-carbonitrile has a molecular weight of 205.69 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-3-(2-chlorophenyl)-2,2-dimethylcyclopropane-1-carbonitrile is sourced from PubChem (CID 101229475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).