3-amino-3-(2-bromo-5-iodophenyl)propanenitrile

C9H8BrIN2 — CID 130000376

IUPAC3-amino-3-(2-bromo-5-iodophenyl)propanenitrile
SMILESN#CCC(N)c1cc(I)ccc1Br
InChIInChI=1S/C9H8BrIN2/c10-8-2-1-6(11)5-7(8)9(13)3-4-12/h1-2,5,9H,3,13H2
InChIKeyRLPRAPGFKJQSPH-UHFFFAOYSA-N
MW350.99 g/mol
LogP2.97
Rot. Bonds2

About 3-amino-3-(2-bromo-5-iodophenyl)propanenitrile

3-amino-3-(2-bromo-5-iodophenyl)propanenitrile (PubChem CID 130000376) has the molecular formula C9H8BrIN2 and a molecular weight of 350.99 g/mol. Its IUPAC name is 3-amino-3-(2-bromo-5-iodophenyl)propanenitrile.

Molecular Properties

Compound Name3-amino-3-(2-bromo-5-iodophenyl)propanenitrile
PubChem CID130000376
Molecular FormulaC9H8BrIN2
Molecular Weight350.99 g/mol
Exact Mass349.89
IUPAC Name3-amino-3-(2-bromo-5-iodophenyl)propanenitrile
SMILESN#CCC(N)c1cc(I)ccc1Br
InChIInChI=1S/C9H8BrIN2/c10-8-2-1-6(11)5-7(8)9(13)3-4-12/h1-2,5,9H,3,13H2
InChIKeyRLPRAPGFKJQSPH-UHFFFAOYSA-N
XLogP2.97
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.99
LogP ≤ 52.97
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-bromo-5-hydroxyphenyl)propanenitrile;hydrochloride
CID 171259937
(1S)-1-(2-bromo-5-iodophenyl)propan-1-amine
CID 130713970
(3R)-3-amino-3-(2-chloro-4-iodophenyl)propanenitrile
CID 131096429
(3R)-3-amino-3-(5-bromo-2-iodophenyl)propanenitrile
CID 131218502
1-(2-bromo-5-iodophenyl)-5,5-dimethylhexan-1-amine
CID 114210895
(3S)-3-amino-3-(4-iodophenyl)propanenitrile;hydrochloride
CID 171259922
(1R)-1-(2-bromo-5-iodophenyl)-2-methylpropan-1-amine
CID 130883143
1-(2-bromo-5-iodophenyl)-2-(2-fluorophenyl)ethanamine
CID 114026947
(3S)-3-amino-3-(5-bromo-2-fluorophenyl)propanenitrile
CID 130969387
(3S)-3-amino-3-(2-amino-4-bromophenyl)propanenitrile
CID 130634465
(3R)-3-amino-3-(2-amino-3,5-dibromophenyl)propanenitrile;hydrochloride
CID 171260301
(3S)-3-amino-3-(4-bromo-2-methoxyphenyl)propanenitrile
CID 130749960

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(2-bromo-5-iodophenyl)propanenitrile?
The IUPAC name of 3-amino-3-(2-bromo-5-iodophenyl)propanenitrile (CID 130000376) is 3-amino-3-(2-bromo-5-iodophenyl)propanenitrile.
What is the SMILES notation for 3-amino-3-(2-bromo-5-iodophenyl)propanenitrile?
The canonical SMILES for 3-amino-3-(2-bromo-5-iodophenyl)propanenitrile is N#CCC(N)c1cc(I)ccc1Br.
What is the InChIKey of 3-amino-3-(2-bromo-5-iodophenyl)propanenitrile?
The InChIKey is RLPRAPGFKJQSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrIN2/c10-8-2-1-6(11)5-7(8)9(13)3-4-12/h1-2,5,9H,3,13H2.
What are the key properties of 3-amino-3-(2-bromo-5-iodophenyl)propanenitrile?
3-amino-3-(2-bromo-5-iodophenyl)propanenitrile has a molecular weight of 350.99 g/mol, XLogP of 2.97, 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-bromo-5-iodophenyl)propanenitrile is sourced from PubChem (CID 130000376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).