methyl 2-cyano-4-(dimethylamino)benzoate

C11H12N2O2 — CID 66909106

IUPACmethyl 2-cyano-4-(dimethylamino)benzoate
SMILESCOC(=O)c1ccc(N(C)C)cc1C#N
InChIInChI=1S/C11H12N2O2/c1-13(2)9-4-5-10(11(14)15-3)8(6-9)7-12/h4-6H,1-3H3
InChIKeyHZIZJQYULLDSRV-UHFFFAOYSA-N
MW204.23 g/mol
LogP1.41
Rot. Bonds2

About methyl 2-cyano-4-(dimethylamino)benzoate

methyl 2-cyano-4-(dimethylamino)benzoate (PubChem CID 66909106) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is methyl 2-cyano-4-(dimethylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-cyano-4-(dimethylamino)benzoate
PubChem CID66909106
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Namemethyl 2-cyano-4-(dimethylamino)benzoate
SMILESCOC(=O)c1ccc(N(C)C)cc1C#N
InChIInChI=1S/C11H12N2O2/c1-13(2)9-4-5-10(11(14)15-3)8(6-9)7-12/h4-6H,1-3H3
InChIKeyHZIZJQYULLDSRV-UHFFFAOYSA-N
XLogP1.41
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl 2-cyanobenzene-1,4-dicarboxylate
CID 604834
methyl 4-chlorosulfonyl-2-cyanobenzoate
CID 86630783
methyl 2-cyano-4-(4-cyanophenyl)sulfanylbenzoate
CID 91878440
methyl 2-cyano-4,5-diethylbenzoate
CID 134614015
methyl 5-cyano-6-(dimethylamino)-2-methylpyridin-1-ium-3-carboxylate
CID 6986486
5-(dimethylamino)-2-iodobenzonitrile
CID 102420664
methyl 2-cyano-4-methyl-5-methylsulfonylbenzoate
CID 22101383
methyl 2-chloro-4-cyano-3-methylbenzoate
CID 130064485
methyl 4-cyano-3-iodo-2-methylbenzoate
CID 131168135
methyl 4-chloro-2-cyano-5-hydroxybenzoate
CID 130778065
methyl 4-cyano-2,5-difluorobenzoate;methyl 2,4,5-trifluorobenzoate
CID 66717867
tetramethyl naphthalene-1,4,5,8-tetracarboxylate
CID 520552

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-4-(dimethylamino)benzoate?
The IUPAC name of methyl 2-cyano-4-(dimethylamino)benzoate (CID 66909106) is methyl 2-cyano-4-(dimethylamino)benzoate.
What is the SMILES notation for methyl 2-cyano-4-(dimethylamino)benzoate?
The canonical SMILES for methyl 2-cyano-4-(dimethylamino)benzoate is COC(=O)c1ccc(N(C)C)cc1C#N.
What is the InChIKey of methyl 2-cyano-4-(dimethylamino)benzoate?
The InChIKey is HZIZJQYULLDSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c1-13(2)9-4-5-10(11(14)15-3)8(6-9)7-12/h4-6H,1-3H3.
What are the key properties of methyl 2-cyano-4-(dimethylamino)benzoate?
methyl 2-cyano-4-(dimethylamino)benzoate has a molecular weight of 204.23 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-4-(dimethylamino)benzoate is sourced from PubChem (CID 66909106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).