(3S)-3-amino-3-(6-amino-5-iodo-3-pyridinyl)propanenitrile

C8H9IN4 — CID 131218152

IUPAC(3S)-3-amino-3-(6-amino-5-iodo-3-pyridinyl)propanenitrile
SMILESN#CC[C@H](N)c1cnc(N)c(I)c1
InChIInChI=1S/C8H9IN4/c9-6-3-5(4-13-8(6)12)7(11)1-2-10/h3-4,7H,1,11H2,(H2,12,13)/t7-/m0/s1
InChIKeySCIKTZHVNARDQN-ZETCQYMHSA-N
MW288.09 g/mol
LogP1.18
Rot. Bonds2

About (3S)-3-amino-3-(6-amino-5-iodo-3-pyridinyl)propanenitrile

(3S)-3-amino-3-(6-amino-5-iodo-3-pyridinyl)propanenitrile (PubChem CID 131218152) has the molecular formula C8H9IN4 and a molecular weight of 288.09 g/mol. Its IUPAC name is (3S)-3-amino-3-(6-amino-5-iodo-3-pyridinyl)propanenitrile.

Molecular Properties

Compound Name(3S)-3-amino-3-(6-amino-5-iodo-3-pyridinyl)propanenitrile
PubChem CID131218152
Molecular FormulaC8H9IN4
Molecular Weight288.09 g/mol
Exact Mass287.99
IUPAC Name(3S)-3-amino-3-(6-amino-5-iodo-3-pyridinyl)propanenitrile
SMILESN#CC[C@H](N)c1cnc(N)c(I)c1
InChIInChI=1S/C8H9IN4/c9-6-3-5(4-13-8(6)12)7(11)1-2-10/h3-4,7H,1,11H2,(H2,12,13)/t7-/m0/s1
InChIKeySCIKTZHVNARDQN-ZETCQYMHSA-N
XLogP1.18
TPSA88.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.09
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-3-(3-fluoro-5-iodo-4-methylphenyl)propanenitrile
CID 130061288
3-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanenitrile
CID 55273343
(3R)-3-amino-3-(6-fluoro-3-pyridinyl)propanenitrile
CID 55276182
(3S)-3-amino-3-(5-bromo-3-pyridinyl)propanenitrile;hydrochloride
CID 171259817
(3R)-3-amino-3-(3-fluoro-4-iodophenyl)propanenitrile
CID 130655907
(3S)-3-amino-3-(4-iodophenyl)propanenitrile;hydrochloride
CID 171259922
(3R)-3-amino-3-(3-hydroxy-5-iodo-2-pyridinyl)propanenitrile
CID 131049044
5-[(1R)-1-amino-2-cyanoethyl]pyridine-3-carboxylic acid
CID 55276539
(3S)-3-amino-3-(4-iodo-3-methoxyphenyl)propanenitrile
CID 131145897
(3R)-3-amino-3-quinoxalin-6-ylpropanenitrile
CID 55276938
3-amino-3-(2-fluoro-4-pyridinyl)propanenitrile
CID 55293179
(3R)-3-amino-3-(3-bromo-4-methylphenyl)propanenitrile
CID 131026751

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(6-amino-5-iodo-3-pyridinyl)propanenitrile?
The IUPAC name of (3S)-3-amino-3-(6-amino-5-iodo-3-pyridinyl)propanenitrile (CID 131218152) is (3S)-3-amino-3-(6-amino-5-iodo-3-pyridinyl)propanenitrile.
What is the SMILES notation for (3S)-3-amino-3-(6-amino-5-iodo-3-pyridinyl)propanenitrile?
The canonical SMILES for (3S)-3-amino-3-(6-amino-5-iodo-3-pyridinyl)propanenitrile is N#CC[C@H](N)c1cnc(N)c(I)c1.
What is the InChIKey of (3S)-3-amino-3-(6-amino-5-iodo-3-pyridinyl)propanenitrile?
The InChIKey is SCIKTZHVNARDQN-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H9IN4/c9-6-3-5(4-13-8(6)12)7(11)1-2-10/h3-4,7H,1,11H2,(H2,12,13)/t7-/m0/s1.
What are the key properties of (3S)-3-amino-3-(6-amino-5-iodo-3-pyridinyl)propanenitrile?
(3S)-3-amino-3-(6-amino-5-iodo-3-pyridinyl)propanenitrile has a molecular weight of 288.09 g/mol, XLogP of 1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(6-amino-5-iodo-3-pyridinyl)propanenitrile is sourced from PubChem (CID 131218152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).