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

C9H8ClIN2 — CID 130043829

IUPAC3-amino-3-(2-chloro-3-iodophenyl)propanenitrile
SMILESN#CCC(N)c1cccc(I)c1Cl
InChIInChI=1S/C9H8ClIN2/c10-9-6(8(13)4-5-12)2-1-3-7(9)11/h1-3,8H,4,13H2
InChIKeyWNALEGXJMVUACI-UHFFFAOYSA-N
MW306.53 g/mol
LogP2.86
Rot. Bonds2

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

3-amino-3-(2-chloro-3-iodophenyl)propanenitrile (PubChem CID 130043829) has the molecular formula C9H8ClIN2 and a molecular weight of 306.53 g/mol. Its IUPAC name is 3-amino-3-(2-chloro-3-iodophenyl)propanenitrile.

Molecular Properties

Compound Name3-amino-3-(2-chloro-3-iodophenyl)propanenitrile
PubChem CID130043829
Molecular FormulaC9H8ClIN2
Molecular Weight306.53 g/mol
Exact Mass305.94
IUPAC Name3-amino-3-(2-chloro-3-iodophenyl)propanenitrile
SMILESN#CCC(N)c1cccc(I)c1Cl
InChIInChI=1S/C9H8ClIN2/c10-9-6(8(13)4-5-12)2-1-3-7(9)11/h1-3,8H,4,13H2
InChIKeyWNALEGXJMVUACI-UHFFFAOYSA-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

(3S)-3-amino-3-(2-chloro-3-iodophenyl)propan-1-ol
CID 130987859
(3R)-3-amino-3-(2-chloro-4-iodophenyl)propanenitrile
CID 131096429
(3S)-3-amino-3-(2,3-difluorophenyl)propanenitrile
CID 130649067
(3R)-3-amino-3-(2-chloro-3-pyridinyl)propanenitrile;hydrochloride
CID 171260290
3-[(1S)-1-amino-2-cyanoethyl]-2-methylbenzonitrile
CID 130969797
(3R)-3-amino-3-(5-bromo-2-iodophenyl)propanenitrile
CID 131218502
2-[(1S)-1-amino-2-cyanoethyl]benzonitrile;hydrochloride
CID 171259902
1-(2,3-dichlorophenyl)but-3-yn-1-amine
CID 87596872
(3R)-3-amino-3-(2-fluorophenyl)propanenitrile;hydrochloride
CID 171260293
(3S)-3-amino-3-(2-hydroxy-3-methylphenyl)propanenitrile
CID 130632734
3-[(1R)-1-amino-2-cyanoethyl]-2-hydroxybenzonitrile
CID 55262773
2-chloro-1-(difluoromethyl)-3-iodobenzene
CID 118995834

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(2-chloro-3-iodophenyl)propanenitrile?
The IUPAC name of 3-amino-3-(2-chloro-3-iodophenyl)propanenitrile (CID 130043829) is 3-amino-3-(2-chloro-3-iodophenyl)propanenitrile.
What is the SMILES notation for 3-amino-3-(2-chloro-3-iodophenyl)propanenitrile?
The canonical SMILES for 3-amino-3-(2-chloro-3-iodophenyl)propanenitrile is N#CCC(N)c1cccc(I)c1Cl.
What is the InChIKey of 3-amino-3-(2-chloro-3-iodophenyl)propanenitrile?
The InChIKey is WNALEGXJMVUACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClIN2/c10-9-6(8(13)4-5-12)2-1-3-7(9)11/h1-3,8H,4,13H2.
What are the key properties of 3-amino-3-(2-chloro-3-iodophenyl)propanenitrile?
3-amino-3-(2-chloro-3-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 3-amino-3-(2-chloro-3-iodophenyl)propanenitrile is sourced from PubChem (CID 130043829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).