3-(2-bromo-4-methoxyphenyl)-3-hydroxypropanenitrile

C10H10BrNO2 — CID 130534305

IUPAC3-(2-bromo-4-methoxyphenyl)-3-hydroxypropanenitrile
SMILESCOc1ccc(C(O)CC#N)c(Br)c1
InChIInChI=1S/C10H10BrNO2/c1-14-7-2-3-8(9(11)6-7)10(13)4-5-12/h2-3,6,10,13H,4H2,1H3
InChIKeyZDCOCKSWHQNFPU-UHFFFAOYSA-N
MW256.10 g/mol
LogP2.40
Rot. Bonds3

About 3-(2-bromo-4-methoxyphenyl)-3-hydroxypropanenitrile

3-(2-bromo-4-methoxyphenyl)-3-hydroxypropanenitrile (PubChem CID 130534305) has the molecular formula C10H10BrNO2 and a molecular weight of 256.10 g/mol. Its IUPAC name is 3-(2-bromo-4-methoxyphenyl)-3-hydroxypropanenitrile.

Molecular Properties

Compound Name3-(2-bromo-4-methoxyphenyl)-3-hydroxypropanenitrile
PubChem CID130534305
Molecular FormulaC10H10BrNO2
Molecular Weight256.10 g/mol
Exact Mass254.99
IUPAC Name3-(2-bromo-4-methoxyphenyl)-3-hydroxypropanenitrile
SMILESCOc1ccc(C(O)CC#N)c(Br)c1
InChIInChI=1S/C10H10BrNO2/c1-14-7-2-3-8(9(11)6-7)10(13)4-5-12/h2-3,6,10,13H,4H2,1H3
InChIKeyZDCOCKSWHQNFPU-UHFFFAOYSA-N
XLogP2.40
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.10
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,4-dimethoxyphenyl)-3-hydroxypropanenitrile
CID 5163746
1-(2-bromo-4-methoxyphenyl)octan-1-ol
CID 55199625
1-(2-bromo-4-methoxyphenyl)heptan-1-ol
CID 114753404
1-(2-bromo-4-methoxyphenyl)-2-cyclobutylethanol
CID 103165431
2-amino-1-(2-bromo-4-methoxyphenyl)propan-1-ol
CID 82623845
(3S)-3-amino-3-(4-methoxy-2-methylphenyl)propanenitrile
CID 131124943
1-(2-bromo-4-methoxyphenyl)ethane-1,2-diamine
CID 126973068
(3R)-3-amino-3-(2-chloro-4-methoxyphenyl)propanenitrile
CID 130644013
3-[(2-bromo-5-methoxyphenyl)methyl-methylamino]butanenitrile
CID 65323331
(5-bromo-2-chlorophenyl)-(2-bromo-4-methoxyphenyl)methanol
CID 61081523
3-[(2-bromo-5-methoxyphenyl)methylamino]pentanenitrile
CID 113442362
2-(3-cyano-1,2-dihydroxypropyl)-4-methoxybenzoic acid
CID 171901579

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-methoxyphenyl)-3-hydroxypropanenitrile?
The IUPAC name of 3-(2-bromo-4-methoxyphenyl)-3-hydroxypropanenitrile (CID 130534305) is 3-(2-bromo-4-methoxyphenyl)-3-hydroxypropanenitrile.
What is the SMILES notation for 3-(2-bromo-4-methoxyphenyl)-3-hydroxypropanenitrile?
The canonical SMILES for 3-(2-bromo-4-methoxyphenyl)-3-hydroxypropanenitrile is COc1ccc(C(O)CC#N)c(Br)c1.
What is the InChIKey of 3-(2-bromo-4-methoxyphenyl)-3-hydroxypropanenitrile?
The InChIKey is ZDCOCKSWHQNFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO2/c1-14-7-2-3-8(9(11)6-7)10(13)4-5-12/h2-3,6,10,13H,4H2,1H3.
What are the key properties of 3-(2-bromo-4-methoxyphenyl)-3-hydroxypropanenitrile?
3-(2-bromo-4-methoxyphenyl)-3-hydroxypropanenitrile has a molecular weight of 256.10 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-methoxyphenyl)-3-hydroxypropanenitrile is sourced from PubChem (CID 130534305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).