(3R)-3-amino-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)propanenitrile

C10H10Br2N2O2 — CID 131471017

IUPAC(3R)-3-amino-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)propanenitrile
SMILESCOc1cc([C@H](N)CC#N)c(Br)c(Br)c1O
InChIInChI=1S/C10H10Br2N2O2/c1-16-7-4-5(6(14)2-3-13)8(11)9(12)10(7)15/h4,6,15H,2,14H2,1H3/t6-/m1/s1
InChIKeyBOMYGNKIQAEVHS-ZCFIWIBFSA-N
MW350.01 g/mol
LogP2.84
Rot. Bonds3

About (3R)-3-amino-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)propanenitrile

(3R)-3-amino-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)propanenitrile (PubChem CID 131471017) has the molecular formula C10H10Br2N2O2 and a molecular weight of 350.01 g/mol. Its IUPAC name is (3R)-3-amino-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)propanenitrile.

Molecular Properties

Compound Name(3R)-3-amino-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)propanenitrile
PubChem CID131471017
Molecular FormulaC10H10Br2N2O2
Molecular Weight350.01 g/mol
Exact Mass347.91
IUPAC Name(3R)-3-amino-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)propanenitrile
SMILESCOc1cc([C@H](N)CC#N)c(Br)c(Br)c1O
InChIInChI=1S/C10H10Br2N2O2/c1-16-7-4-5(6(14)2-3-13)8(11)9(12)10(7)15/h4,6,15H,2,14H2,1H3/t6-/m1/s1
InChIKeyBOMYGNKIQAEVHS-ZCFIWIBFSA-N
XLogP2.84
TPSA79.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.01
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1-amino-3-hydroxypropyl)-2,3-dibromo-6-methoxyphenol
CID 170874488
4-[(1S)-1-amino-3-fluoropropyl]-2,3-dibromo-6-methoxyphenol
CID 171235131
4-[(1S)-1-amino-3-methylbutyl]-2,3-dibromo-6-methoxyphenol;hydrochloride
CID 171235124
4-[(1R)-1-amino-3,3-difluoropropyl]-2,3-dibromo-6-methoxyphenol;hydrochloride
CID 171313994
4-[(1S)-1-aminobut-3-enyl]-2,3-dibromo-6-methoxyphenol;hydrochloride
CID 171235118
4-[(1S)-1-amino-4,4,4-trifluorobutyl]-2,3-dibromo-6-methoxyphenol
CID 171235129
(3S)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)propanenitrile
CID 171259907
4-[(1S)-1-amino-2-methylbutyl]-2,3-dibromo-6-methoxyphenol
CID 171235148
(3S)-3-amino-3-(4-bromo-2-methoxyphenyl)propanenitrile
CID 130749960
(3S)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanenitrile;hydrochloride
CID 171260133
(3R)-3-amino-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanenitrile
CID 171260699
4-[(1R,2S)-1-amino-2-hydroxypropyl]-2,3-dibromo-6-methoxyphenol;hydrochloride
CID 171265810

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)propanenitrile?
The IUPAC name of (3R)-3-amino-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)propanenitrile (CID 131471017) is (3R)-3-amino-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)propanenitrile.
What is the SMILES notation for (3R)-3-amino-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)propanenitrile?
The canonical SMILES for (3R)-3-amino-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)propanenitrile is COc1cc([C@H](N)CC#N)c(Br)c(Br)c1O.
What is the InChIKey of (3R)-3-amino-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)propanenitrile?
The InChIKey is BOMYGNKIQAEVHS-ZCFIWIBFSA-N. The full InChI is InChI=1S/C10H10Br2N2O2/c1-16-7-4-5(6(14)2-3-13)8(11)9(12)10(7)15/h4,6,15H,2,14H2,1H3/t6-/m1/s1.
What are the key properties of (3R)-3-amino-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)propanenitrile?
(3R)-3-amino-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)propanenitrile has a molecular weight of 350.01 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)propanenitrile is sourced from PubChem (CID 131471017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).