(3R)-3-amino-3-(2-chloro-4-iodophenyl)propanenitrile

C9H8ClIN2 — CID 131096429

IUPAC(3R)-3-amino-3-(2-chloro-4-iodophenyl)propanenitrile
SMILESN#CC[C@@H](N)c1ccc(I)cc1Cl
InChIInChI=1S/C9H8ClIN2/c10-8-5-6(11)1-2-7(8)9(13)3-4-12/h1-2,5,9H,3,13H2/t9-/m1/s1
InChIKeyIVDUJYRSWPHUEQ-SECBINFHSA-N
MW306.53 g/mol
LogP2.86
Rot. Bonds2

About (3R)-3-amino-3-(2-chloro-4-iodophenyl)propanenitrile

(3R)-3-amino-3-(2-chloro-4-iodophenyl)propanenitrile (PubChem CID 131096429) has the molecular formula C9H8ClIN2 and a molecular weight of 306.53 g/mol. Its IUPAC name is (3R)-3-amino-3-(2-chloro-4-iodophenyl)propanenitrile.

Molecular Properties

Compound Name(3R)-3-amino-3-(2-chloro-4-iodophenyl)propanenitrile
PubChem CID131096429
Molecular FormulaC9H8ClIN2
Molecular Weight306.53 g/mol
Exact Mass305.94
IUPAC Name(3R)-3-amino-3-(2-chloro-4-iodophenyl)propanenitrile
SMILESN#CC[C@@H](N)c1ccc(I)cc1Cl
InChIInChI=1S/C9H8ClIN2/c10-8-5-6(11)1-2-7(8)9(13)3-4-12/h1-2,5,9H,3,13H2/t9-/m1/s1
InChIKeyIVDUJYRSWPHUEQ-SECBINFHSA-N
XLogP2.86
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.53
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-amino-3-(2-bromo-5-iodophenyl)propanenitrile
CID 130000376
(3R)-3-amino-3-(2-chloro-4-methoxyphenyl)propanenitrile
CID 130644013
(3R)-3-amino-3-(2-amino-5-chlorophenyl)propanenitrile
CID 130713953
(3R)-3-amino-3-(2-amino-5-chlorophenyl)propanenitrile;hydrochloride
CID 171260647
3-amino-3-(2-chloro-3-iodophenyl)propanenitrile
CID 130043829
(3S)-3-amino-3-(4-iodophenyl)propanenitrile;hydrochloride
CID 171259922
(3S)-3-amino-3-(4,5-dichloro-2-hydroxyphenyl)propanenitrile
CID 130987877
(3R)-3-amino-3-(5-bromo-2-iodophenyl)propanenitrile
CID 131218502
3-amino-3-(4-chloro-3-pyridinyl)propanenitrile
CID 55291758
3-amino-3-(4-amino-3-chlorophenyl)propanenitrile
CID 55268479
(3S)-3-amino-3-(2-chlorofuran-3-yl)propanenitrile
CID 130713756
(3R)-3-amino-3-(3-chloro-2-hydroxy-5-methylphenyl)propanenitrile
CID 131214165

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-3-(2-chloro-4-iodophenyl)propanenitrile?
The IUPAC name of (3R)-3-amino-3-(2-chloro-4-iodophenyl)propanenitrile (CID 131096429) is (3R)-3-amino-3-(2-chloro-4-iodophenyl)propanenitrile.
What is the SMILES notation for (3R)-3-amino-3-(2-chloro-4-iodophenyl)propanenitrile?
The canonical SMILES for (3R)-3-amino-3-(2-chloro-4-iodophenyl)propanenitrile is N#CC[C@@H](N)c1ccc(I)cc1Cl.
What is the InChIKey of (3R)-3-amino-3-(2-chloro-4-iodophenyl)propanenitrile?
The InChIKey is IVDUJYRSWPHUEQ-SECBINFHSA-N. The full InChI is InChI=1S/C9H8ClIN2/c10-8-5-6(11)1-2-7(8)9(13)3-4-12/h1-2,5,9H,3,13H2/t9-/m1/s1.
What are the key properties of (3R)-3-amino-3-(2-chloro-4-iodophenyl)propanenitrile?
(3R)-3-amino-3-(2-chloro-4-iodophenyl)propanenitrile has a molecular weight of 306.53 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-3-(2-chloro-4-iodophenyl)propanenitrile is sourced from PubChem (CID 131096429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).