methyl 4-(3-cyano-1,2-dihydroxypropyl)benzoate

C12H13NO4 — CID 171901251

IUPACmethyl 4-(3-cyano-1,2-dihydroxypropyl)benzoate
SMILESCOC(=O)c1ccc(C(O)C(O)CC#N)cc1
InChIInChI=1S/C12H13NO4/c1-17-12(16)9-4-2-8(3-5-9)11(15)10(14)6-7-13/h2-5,10-11,14-15H,6H2,1H3
InChIKeyKSERFWDUMXLTSF-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.78
Rot. Bonds4

About methyl 4-(3-cyano-1,2-dihydroxypropyl)benzoate

methyl 4-(3-cyano-1,2-dihydroxypropyl)benzoate (PubChem CID 171901251) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is methyl 4-(3-cyano-1,2-dihydroxypropyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3-cyano-1,2-dihydroxypropyl)benzoate
PubChem CID171901251
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Namemethyl 4-(3-cyano-1,2-dihydroxypropyl)benzoate
SMILESCOC(=O)c1ccc(C(O)C(O)CC#N)cc1
InChIInChI=1S/C12H13NO4/c1-17-12(16)9-4-2-8(3-5-9)11(15)10(14)6-7-13/h2-5,10-11,14-15H,6H2,1H3
InChIKeyKSERFWDUMXLTSF-UHFFFAOYSA-N
XLogP0.78
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(3-cyano-1,2-dihydroxypropyl)-3-hydroxybenzoate
CID 171902116
methyl 4-(1,2-dihydroxy-4-sulfanylbutyl)benzoate
CID 171874377
4-[4-(2-aminoacetyl)phenyl]-3,4-dihydroxybutanenitrile
CID 171901455
4-[4-(dimethylamino)phenyl]-3,4-dihydroxybutanenitrile
CID 171901028
3-hydroxy-3-(4-methoxycarbonylphenyl)-2-methylpropanoic acid
CID 70160965
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(2-cyano-1-hydroxypropyl)benzoyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-(2-cyano-1-hydroxypropyl)benzoate
CID 57408106
methyl 4-[cyano(ethylamino)methyl]benzoate
CID 43345098
bis[hydroxy-(4-methoxycarbonylphenyl)methyl]phosphinic acid
CID 122372615
methyl 4-[(1S)-2-amino-1-hydroxyethyl]benzoate
CID 94590796
methyl 4-[(2S)-6-cyano-1-methoxy-1-oxohexan-2-yl]benzoate
CID 162514870
methyl 4-[(1S)-1-hydroxy-3-methylbutyl]benzoate
CID 124565441
methyl 4-[(1R,2S)-4-ethyl-1-hydroxy-1-phenylhex-3-en-2-yl]benzoate
CID 122202400

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-cyano-1,2-dihydroxypropyl)benzoate?
The IUPAC name of methyl 4-(3-cyano-1,2-dihydroxypropyl)benzoate (CID 171901251) is methyl 4-(3-cyano-1,2-dihydroxypropyl)benzoate.
What is the SMILES notation for methyl 4-(3-cyano-1,2-dihydroxypropyl)benzoate?
The canonical SMILES for methyl 4-(3-cyano-1,2-dihydroxypropyl)benzoate is COC(=O)c1ccc(C(O)C(O)CC#N)cc1.
What is the InChIKey of methyl 4-(3-cyano-1,2-dihydroxypropyl)benzoate?
The InChIKey is KSERFWDUMXLTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-17-12(16)9-4-2-8(3-5-9)11(15)10(14)6-7-13/h2-5,10-11,14-15H,6H2,1H3.
What are the key properties of methyl 4-(3-cyano-1,2-dihydroxypropyl)benzoate?
methyl 4-(3-cyano-1,2-dihydroxypropyl)benzoate has a molecular weight of 235.24 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-cyano-1,2-dihydroxypropyl)benzoate is sourced from PubChem (CID 171901251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).