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

C9H8BrIN2 — CID 131218502

IUPAC(3R)-3-amino-3-(5-bromo-2-iodophenyl)propanenitrile
SMILESN#CC[C@@H](N)c1cc(Br)ccc1I
InChIInChI=1S/C9H8BrIN2/c10-6-1-2-8(11)7(5-6)9(13)3-4-12/h1-2,5,9H,3,13H2/t9-/m1/s1
InChIKeyNVDNPCATVQEEQV-SECBINFHSA-N
MW350.99 g/mol
LogP2.97
Rot. Bonds2

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

(3R)-3-amino-3-(5-bromo-2-iodophenyl)propanenitrile (PubChem CID 131218502) has the molecular formula C9H8BrIN2 and a molecular weight of 350.99 g/mol. Its IUPAC name is (3R)-3-amino-3-(5-bromo-2-iodophenyl)propanenitrile.

Molecular Properties

Compound Name(3R)-3-amino-3-(5-bromo-2-iodophenyl)propanenitrile
PubChem CID131218502
Molecular FormulaC9H8BrIN2
Molecular Weight350.99 g/mol
Exact Mass349.89
IUPAC Name(3R)-3-amino-3-(5-bromo-2-iodophenyl)propanenitrile
SMILESN#CC[C@@H](N)c1cc(Br)ccc1I
InChIInChI=1S/C9H8BrIN2/c10-6-1-2-8(11)7(5-6)9(13)3-4-12/h1-2,5,9H,3,13H2/t9-/m1/s1
InChIKeyNVDNPCATVQEEQV-SECBINFHSA-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-(5-bromo-2-fluorophenyl)propanenitrile
CID 130969387
(3S)-3-amino-3-(2-amino-4-bromophenyl)propanenitrile
CID 130634465
3-amino-3-(2-iodo-5-methoxyphenyl)propanenitrile
CID 130043849
3-amino-3-(2-bromo-5-iodophenyl)propanenitrile
CID 130000376
(3S)-3-amino-3-(4-bromo-2-methoxyphenyl)propanenitrile
CID 130749960
(3R)-3-amino-3-(5-bromo-2-ethoxyphenyl)propanenitrile;hydrochloride
CID 171260462
(1S)-1-(5-bromo-2-iodophenyl)ethanamine
CID 130737837
(3R)-3-amino-3-[5-bromo-2-(trifluoromethoxy)phenyl]propanenitrile;hydrochloride
CID 171260499
1-(5-bromo-2-iodophenyl)-5,5-dimethylhexan-1-amine
CID 114211015
(3R)-3-amino-3-(4-bromophenyl)propanenitrile;hydrochloride
CID 162344433
(3R)-3-amino-3-(2-amino-3,5-dibromophenyl)propanenitrile;hydrochloride
CID 171260301
(1R)-1-(5-bromo-2-iodophenyl)-2,2,2-trifluoroethanamine
CID 131123838

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-3-(5-bromo-2-iodophenyl)propanenitrile?
The IUPAC name of (3R)-3-amino-3-(5-bromo-2-iodophenyl)propanenitrile (CID 131218502) is (3R)-3-amino-3-(5-bromo-2-iodophenyl)propanenitrile.
What is the SMILES notation for (3R)-3-amino-3-(5-bromo-2-iodophenyl)propanenitrile?
The canonical SMILES for (3R)-3-amino-3-(5-bromo-2-iodophenyl)propanenitrile is N#CC[C@@H](N)c1cc(Br)ccc1I.
What is the InChIKey of (3R)-3-amino-3-(5-bromo-2-iodophenyl)propanenitrile?
The InChIKey is NVDNPCATVQEEQV-SECBINFHSA-N. The full InChI is InChI=1S/C9H8BrIN2/c10-6-1-2-8(11)7(5-6)9(13)3-4-12/h1-2,5,9H,3,13H2/t9-/m1/s1.
What are the key properties of (3R)-3-amino-3-(5-bromo-2-iodophenyl)propanenitrile?
(3R)-3-amino-3-(5-bromo-2-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 (3R)-3-amino-3-(5-bromo-2-iodophenyl)propanenitrile is sourced from PubChem (CID 131218502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).