dimethyl 5-(cyanomethoxy)benzene-1,3-dicarboxylate

C12H11NO5 — CID 8536461

IUPACdimethyl 5-(cyanomethoxy)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OCC#N)cc(C(=O)OC)c1
InChIInChI=1S/C12H11NO5/c1-16-11(14)8-5-9(12(15)17-2)7-10(6-8)18-4-3-13/h5-7H,4H2,1-2H3
InChIKeyGKMIWZYAWUNYLT-UHFFFAOYSA-N
MW249.22 g/mol
LogP1.16
Rot. Bonds4

About dimethyl 5-(cyanomethoxy)benzene-1,3-dicarboxylate

dimethyl 5-(cyanomethoxy)benzene-1,3-dicarboxylate (PubChem CID 8536461) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is dimethyl 5-(cyanomethoxy)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(cyanomethoxy)benzene-1,3-dicarboxylate
PubChem CID8536461
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Namedimethyl 5-(cyanomethoxy)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OCC#N)cc(C(=O)OC)c1
InChIInChI=1S/C12H11NO5/c1-16-11(14)8-5-9(12(15)17-2)7-10(6-8)18-4-3-13/h5-7H,4H2,1-2H3
InChIKeyGKMIWZYAWUNYLT-UHFFFAOYSA-N
XLogP1.16
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3,5-bis(prop-2-ynoxy)benzoate
CID 3566176
dimethyl 5-[2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene-1,3-dicarboxylate
CID 57387038
dimethyl 5-[[3-[[3,5-bis[[3,5-bis[[3,5-bis(methoxycarbonyl)phenoxy]methyl]phenoxy]methyl]phenyl]methoxy]-5-[[3,5-bis(methoxycarbonyl)phenoxy]methyl]phenyl]methoxy]benzene-1,3-dicarboxylate
CID 23245644
ethane;methyl 4-(cyanomethoxy)-3-methoxybenzoate
CID 144796187
dimethyl 5-[2-[2-[(Z)-2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethylsulfanyl]-1,2-dicyanoethenyl]sulfanylethoxy]ethoxy]benzene-1,3-dicarboxylate
CID 122393646
methyl 3,5-bis(2-fluoroethoxy)benzoate
CID 86609559
methyl 3,5-bis(2-chloroethoxy)benzoate
CID 100923076
3-methoxycarbonyl-5-(2-methoxyethoxy)benzoate
CID 170984662
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
methyl 3-hydroxy-5-(hydroxymethoxy)benzoate
CID 143054476
3-(2-amino-2-oxoethoxy)-5-methoxycarbonylbenzoic acid
CID 59608227
methyl 4-cyano-3-ethyl-5-methoxybenzoate
CID 134613499

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(cyanomethoxy)benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-(cyanomethoxy)benzene-1,3-dicarboxylate (CID 8536461) is dimethyl 5-(cyanomethoxy)benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-(cyanomethoxy)benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-(cyanomethoxy)benzene-1,3-dicarboxylate is COC(=O)c1cc(OCC#N)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-(cyanomethoxy)benzene-1,3-dicarboxylate?
The InChIKey is GKMIWZYAWUNYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5/c1-16-11(14)8-5-9(12(15)17-2)7-10(6-8)18-4-3-13/h5-7H,4H2,1-2H3.
What are the key properties of dimethyl 5-(cyanomethoxy)benzene-1,3-dicarboxylate?
dimethyl 5-(cyanomethoxy)benzene-1,3-dicarboxylate has a molecular weight of 249.22 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(cyanomethoxy)benzene-1,3-dicarboxylate is sourced from PubChem (CID 8536461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).