methyl 2-bromo-3-(3-cyanophenyl)-3-hydroxypropanoate

C11H10BrNO3 — CID 139886311

IUPACmethyl 2-bromo-3-(3-cyanophenyl)-3-hydroxypropanoate
SMILESCOC(=O)C(Br)C(O)c1cccc(C#N)c1
InChIInChI=1S/C11H10BrNO3/c1-16-11(15)9(12)10(14)8-4-2-3-7(5-8)6-13/h2-5,9-10,14H,1H3
InChIKeyWNOJPALLQNEGQM-UHFFFAOYSA-N
MW284.11 g/mol
LogP1.53
Rot. Bonds3

About methyl 2-bromo-3-(3-cyanophenyl)-3-hydroxypropanoate

methyl 2-bromo-3-(3-cyanophenyl)-3-hydroxypropanoate (PubChem CID 139886311) has the molecular formula C11H10BrNO3 and a molecular weight of 284.11 g/mol. Its IUPAC name is methyl 2-bromo-3-(3-cyanophenyl)-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(3-cyanophenyl)-3-hydroxypropanoate
PubChem CID139886311
Molecular FormulaC11H10BrNO3
Molecular Weight284.11 g/mol
Exact Mass282.98
IUPAC Namemethyl 2-bromo-3-(3-cyanophenyl)-3-hydroxypropanoate
SMILESCOC(=O)C(Br)C(O)c1cccc(C#N)c1
InChIInChI=1S/C11H10BrNO3/c1-16-11(15)9(12)10(14)8-4-2-3-7(5-8)6-13/h2-5,9-10,14H,1H3
InChIKeyWNOJPALLQNEGQM-UHFFFAOYSA-N
XLogP1.53
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.11
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-3-(3-cyanophenyl)-3-hydroxypropanoate
CID 66206752
methyl 3-amino-3-(3-cyanophenyl)propanoate
CID 163277397
[2-(3-cyanophenyl)-2-hydroxyethyl] 2,2-dimethylpropanoate
CID 101004424
N-[4-(3-cyanophenyl)-3,4-dihydroxybutyl]acetamide
CID 171882773
3-[bromo-(3-cyanophenyl)methyl]benzonitrile
CID 22767699
methyl (2R)-2-(3-cyanophenyl)-2-(cyclohexylamino)acetate
CID 97234614
3-[(1R)-1-hydroxypropyl]benzonitrile
CID 71419733
3-[2-(ethylamino)-1-hydroxypropyl]benzonitrile
CID 115481101
3-[(1R)-2-amino-1-hydroxyethyl]benzonitrile;hydrochloride
CID 91662955
3-[(1S)-1-amino-2-hydroxypropyl]benzonitrile
CID 131098129
methyl (2R)-2-(3-cyanophenyl)-2-[(2S,6R)-2,6-dimethylthiomorpholin-4-yl]acetate
CID 99107310
3-[(1S,2R)-1-amino-2-hydroxypropyl]benzonitrile;hydrochloride
CID 171267137

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(3-cyanophenyl)-3-hydroxypropanoate?
The IUPAC name of methyl 2-bromo-3-(3-cyanophenyl)-3-hydroxypropanoate (CID 139886311) is methyl 2-bromo-3-(3-cyanophenyl)-3-hydroxypropanoate.
What is the SMILES notation for methyl 2-bromo-3-(3-cyanophenyl)-3-hydroxypropanoate?
The canonical SMILES for methyl 2-bromo-3-(3-cyanophenyl)-3-hydroxypropanoate is COC(=O)C(Br)C(O)c1cccc(C#N)c1.
What is the InChIKey of methyl 2-bromo-3-(3-cyanophenyl)-3-hydroxypropanoate?
The InChIKey is WNOJPALLQNEGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO3/c1-16-11(15)9(12)10(14)8-4-2-3-7(5-8)6-13/h2-5,9-10,14H,1H3.
What are the key properties of methyl 2-bromo-3-(3-cyanophenyl)-3-hydroxypropanoate?
methyl 2-bromo-3-(3-cyanophenyl)-3-hydroxypropanoate has a molecular weight of 284.11 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(3-cyanophenyl)-3-hydroxypropanoate is sourced from PubChem (CID 139886311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).