(3S)-3-amino-3-(4,5-dichloro-2-hydroxyphenyl)propanenitrile

C9H8Cl2N2O — CID 130987877

IUPAC(3S)-3-amino-3-(4,5-dichloro-2-hydroxyphenyl)propanenitrile
SMILESN#CC[C@H](N)c1cc(Cl)c(Cl)cc1O
InChIInChI=1S/C9H8Cl2N2O/c10-6-3-5(8(13)1-2-12)9(14)4-7(6)11/h3-4,8,14H,1,13H2/t8-/m0/s1
InChIKeyLLISBKFCZWRRNY-QMMMGPOBSA-N
MW231.08 g/mol
LogP2.61
Rot. Bonds2

About (3S)-3-amino-3-(4,5-dichloro-2-hydroxyphenyl)propanenitrile

(3S)-3-amino-3-(4,5-dichloro-2-hydroxyphenyl)propanenitrile (PubChem CID 130987877) has the molecular formula C9H8Cl2N2O and a molecular weight of 231.08 g/mol. Its IUPAC name is (3S)-3-amino-3-(4,5-dichloro-2-hydroxyphenyl)propanenitrile.

Molecular Properties

Compound Name(3S)-3-amino-3-(4,5-dichloro-2-hydroxyphenyl)propanenitrile
PubChem CID130987877
Molecular FormulaC9H8Cl2N2O
Molecular Weight231.08 g/mol
Exact Mass230.00
IUPAC Name(3S)-3-amino-3-(4,5-dichloro-2-hydroxyphenyl)propanenitrile
SMILESN#CC[C@H](N)c1cc(Cl)c(Cl)cc1O
InChIInChI=1S/C9H8Cl2N2O/c10-6-3-5(8(13)1-2-12)9(14)4-7(6)11/h3-4,8,14H,1,13H2/t8-/m0/s1
InChIKeyLLISBKFCZWRRNY-QMMMGPOBSA-N
XLogP2.61
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.08
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-amino-3-(3-chloro-2-hydroxy-5-methylphenyl)propanenitrile
CID 131214165
(3R)-3-amino-3-(2-amino-5-chlorophenyl)propanenitrile
CID 130713953
3-amino-3-(4-hydroxy-1H-pyrrol-3-yl)propanenitrile
CID 130002598
(3S)-3-amino-3-(5-ethenyl-2-hydroxyphenyl)propanenitrile
CID 131145309
(3R)-3-amino-3-(2-amino-5-chlorophenyl)propanenitrile;hydrochloride
CID 171260647
(3R)-3-amino-3-(2-chloro-4-iodophenyl)propanenitrile
CID 131096429
2-[(1S)-1-aminoethyl]-4,5-dichlorophenol
CID 96708426
(3R)-3-amino-3-(2-chloro-4-methoxyphenyl)propanenitrile
CID 130644013
(3R)-3-amino-3-(2,4-difluoro-6-hydroxyphenyl)propanenitrile
CID 55273671
3-amino-3-(4-chloro-3-pyridinyl)propanenitrile
CID 55291758
3-amino-3-(5-hydroxy-2-methylphenyl)propanenitrile
CID 55282888
(3S)-3-amino-3-(5-chloro-2-methoxyphenyl)propanenitrile;hydrochloride
CID 171260205

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(4,5-dichloro-2-hydroxyphenyl)propanenitrile?
The IUPAC name of (3S)-3-amino-3-(4,5-dichloro-2-hydroxyphenyl)propanenitrile (CID 130987877) is (3S)-3-amino-3-(4,5-dichloro-2-hydroxyphenyl)propanenitrile.
What is the SMILES notation for (3S)-3-amino-3-(4,5-dichloro-2-hydroxyphenyl)propanenitrile?
The canonical SMILES for (3S)-3-amino-3-(4,5-dichloro-2-hydroxyphenyl)propanenitrile is N#CC[C@H](N)c1cc(Cl)c(Cl)cc1O.
What is the InChIKey of (3S)-3-amino-3-(4,5-dichloro-2-hydroxyphenyl)propanenitrile?
The InChIKey is LLISBKFCZWRRNY-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H8Cl2N2O/c10-6-3-5(8(13)1-2-12)9(14)4-7(6)11/h3-4,8,14H,1,13H2/t8-/m0/s1.
What are the key properties of (3S)-3-amino-3-(4,5-dichloro-2-hydroxyphenyl)propanenitrile?
(3S)-3-amino-3-(4,5-dichloro-2-hydroxyphenyl)propanenitrile has a molecular weight of 231.08 g/mol, XLogP of 2.61, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(4,5-dichloro-2-hydroxyphenyl)propanenitrile is sourced from PubChem (CID 130987877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).