dimethyl 2-cyanobenzene-1,4-dicarboxylate

C11H9NO4 — CID 604834

IUPACdimethyl 2-cyanobenzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(C#N)c1
InChIInChI=1S/C11H9NO4/c1-15-10(13)7-3-4-9(11(14)16-2)8(5-7)6-12/h3-5H,1-2H3
InChIKeyXPUSWRWPEQRGGY-UHFFFAOYSA-N
MW219.20 g/mol
LogP1.13
Rot. Bonds2

About dimethyl 2-cyanobenzene-1,4-dicarboxylate

dimethyl 2-cyanobenzene-1,4-dicarboxylate (PubChem CID 604834) has the molecular formula C11H9NO4 and a molecular weight of 219.20 g/mol. Its IUPAC name is dimethyl 2-cyanobenzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-cyanobenzene-1,4-dicarboxylate
PubChem CID604834
Molecular FormulaC11H9NO4
Molecular Weight219.20 g/mol
Exact Mass219.05
IUPAC Namedimethyl 2-cyanobenzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(C#N)c1
InChIInChI=1S/C11H9NO4/c1-15-10(13)7-3-4-9(11(14)16-2)8(5-7)6-12/h3-5H,1-2H3
InChIKeyXPUSWRWPEQRGGY-UHFFFAOYSA-N
XLogP1.13
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-cyano-4-(dimethylamino)benzoate
CID 66909106
methyl 3-cyano-4-nitrosobenzoate
CID 144844976
methyl 4-chlorosulfonyl-2-cyanobenzoate
CID 86630783
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
methyl 3,5-dicyano-4-hydroxybenzoate
CID 155291053
methyl 2-cyano-4-(4-cyanophenyl)sulfanylbenzoate
CID 91878440
methyl 3-cyano-4-hydroxybenzoate;methyl 3-cyano-4-methoxybenzoate
CID 67553335
methyl 3-cyano-4-(2-methoxyethoxy)benzoate
CID 163228135
dimethyl 4-acetylbenzene-1,3-dicarboxylate
CID 69333095
methyl 2-cyano-4,5-diethylbenzoate
CID 134614015
3-(2-cyano-4-methoxycarbonylphenyl)propanoic acid
CID 134649245
methyl 4-(1-bromo-2-oxopropyl)-3-cyanobenzoate
CID 134649407

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-cyanobenzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-cyanobenzene-1,4-dicarboxylate (CID 604834) is dimethyl 2-cyanobenzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-cyanobenzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-cyanobenzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(C#N)c1.
What is the InChIKey of dimethyl 2-cyanobenzene-1,4-dicarboxylate?
The InChIKey is XPUSWRWPEQRGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4/c1-15-10(13)7-3-4-9(11(14)16-2)8(5-7)6-12/h3-5H,1-2H3.
What are the key properties of dimethyl 2-cyanobenzene-1,4-dicarboxylate?
dimethyl 2-cyanobenzene-1,4-dicarboxylate has a molecular weight of 219.20 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-cyanobenzene-1,4-dicarboxylate is sourced from PubChem (CID 604834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).