(2R,3R)-2-(4-chlorophenyl)-3-hydroxy-4,4-dimethylpentanenitrile

C13H16ClNO — CID 10799914

IUPAC(2R,3R)-2-(4-chlorophenyl)-3-hydroxy-4,4-dimethylpentanenitrile
SMILESCC(C)(C)[C@H](O)[C@@H](C#N)c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO/c1-13(2,3)12(16)11(8-15)9-4-6-10(14)7-5-9/h4-7,11-12,16H,1-3H3/t11-,12+/m0/s1
InChIKeyIMMBFRDICANMLI-NWDGAFQWSA-N
MW237.73 g/mol
LogP3.35
Rot. Bonds2

About (2R,3R)-2-(4-chlorophenyl)-3-hydroxy-4,4-dimethylpentanenitrile

(2R,3R)-2-(4-chlorophenyl)-3-hydroxy-4,4-dimethylpentanenitrile (PubChem CID 10799914) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is (2R,3R)-2-(4-chlorophenyl)-3-hydroxy-4,4-dimethylpentanenitrile.

Molecular Properties

Compound Name(2R,3R)-2-(4-chlorophenyl)-3-hydroxy-4,4-dimethylpentanenitrile
PubChem CID10799914
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC Name(2R,3R)-2-(4-chlorophenyl)-3-hydroxy-4,4-dimethylpentanenitrile
SMILESCC(C)(C)[C@H](O)[C@@H](C#N)c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO/c1-13(2,3)12(16)11(8-15)9-4-6-10(14)7-5-9/h4-7,11-12,16H,1-3H3/t11-,12+/m0/s1
InChIKeyIMMBFRDICANMLI-NWDGAFQWSA-N
XLogP3.35
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-(4-chlorophenyl)-2,2-dimethylpropan-1-ol
CID 58172166
3-(4-chlorophenyl)-2,4-diphenylpentanedinitrile
CID 11428266
[(R)-(4-chlorophenyl)-cyanomethyl]-dimethylazanium
CID 6999079
3-amino-4-(4-chlorophenyl)-4-cyanobutanoic acid
CID 170872427
1-(4-chlorophenyl)-3,3-dimethylbutane-1,2-diamine
CID 69494037
(2S)-2-(4-chlorophenyl)-3-oxobutanenitrile
CID 773172
3-(4-chlorophenyl)-4-cyano-4-phenylbutanoic acid
CID 12834926
3-(4-chlorophenyl)-N-(2-cyanopropan-2-yl)-4-methylpentanamide
CID 110615058
2-(4-chlorophenyl)-3-phenylpentanedinitrile
CID 14202275
2-[2-(4-chlorophenyl)propylidene]propanedinitrile
CID 11413295
2-(4-chlorophenyl)-2-(methylamino)acetonitrile;hydrochloride
CID 91664037
1,2-bis(4-chlorophenyl)ethane-1,2-diol
CID 588012

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(4-chlorophenyl)-3-hydroxy-4,4-dimethylpentanenitrile?
The IUPAC name of (2R,3R)-2-(4-chlorophenyl)-3-hydroxy-4,4-dimethylpentanenitrile (CID 10799914) is (2R,3R)-2-(4-chlorophenyl)-3-hydroxy-4,4-dimethylpentanenitrile.
What is the SMILES notation for (2R,3R)-2-(4-chlorophenyl)-3-hydroxy-4,4-dimethylpentanenitrile?
The canonical SMILES for (2R,3R)-2-(4-chlorophenyl)-3-hydroxy-4,4-dimethylpentanenitrile is CC(C)(C)[C@H](O)[C@@H](C#N)c1ccc(Cl)cc1.
What is the InChIKey of (2R,3R)-2-(4-chlorophenyl)-3-hydroxy-4,4-dimethylpentanenitrile?
The InChIKey is IMMBFRDICANMLI-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H16ClNO/c1-13(2,3)12(16)11(8-15)9-4-6-10(14)7-5-9/h4-7,11-12,16H,1-3H3/t11-,12+/m0/s1.
What are the key properties of (2R,3R)-2-(4-chlorophenyl)-3-hydroxy-4,4-dimethylpentanenitrile?
(2R,3R)-2-(4-chlorophenyl)-3-hydroxy-4,4-dimethylpentanenitrile has a molecular weight of 237.73 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(4-chlorophenyl)-3-hydroxy-4,4-dimethylpentanenitrile is sourced from PubChem (CID 10799914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).