methyl 2-(2-cyano-5-methoxy-N-methylanilino)acetate

C12H14N2O3 — CID 81299754

IUPACmethyl 2-(2-cyano-5-methoxy-N-methylanilino)acetate
SMILESCOC(=O)CN(C)c1cc(OC)ccc1C#N
InChIInChI=1S/C12H14N2O3/c1-14(8-12(15)17-3)11-6-10(16-2)5-4-9(11)7-13/h4-6H,8H2,1-3H3
InChIKeyXHSSWWZQWAUYQR-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.18
Rot. Bonds4

About methyl 2-(2-cyano-5-methoxy-N-methylanilino)acetate

methyl 2-(2-cyano-5-methoxy-N-methylanilino)acetate (PubChem CID 81299754) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is methyl 2-(2-cyano-5-methoxy-N-methylanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(2-cyano-5-methoxy-N-methylanilino)acetate
PubChem CID81299754
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Namemethyl 2-(2-cyano-5-methoxy-N-methylanilino)acetate
SMILESCOC(=O)CN(C)c1cc(OC)ccc1C#N
InChIInChI=1S/C12H14N2O3/c1-14(8-12(15)17-3)11-6-10(16-2)5-4-9(11)7-13/h4-6H,8H2,1-3H3
InChIKeyXHSSWWZQWAUYQR-UHFFFAOYSA-N
XLogP1.18
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(2-cyano-5-methoxy-N-(2-methoxy-2-oxoethyl)anilino)acetate
CID 81296575
methyl 2-(2-cyano-N,5-dimethylanilino)acetate
CID 62308388
methyl 2-(2,5-dimethoxy-N-methylanilino)acetate
CID 115232741
4-methoxy-2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzonitrile
CID 81306441
methyl 2-(2-cyano-4-methoxyphenyl)acetate
CID 67407512
2-[(4-fluorophenyl)methyl-methylamino]-4-methoxybenzonitrile
CID 81299238
2-(N-butan-2-yl-2-cyano-5-methoxyanilino)acetic acid
CID 81299462
ethyl 2-(5-bromo-2-cyano-N-methylanilino)acetate
CID 114901626
2-[(2-bromophenyl)methyl-methylamino]-4-methoxybenzonitrile
CID 81299774
2-(2,2-dimethylhydrazinyl)-4-methoxybenzonitrile
CID 83016723
2-(2-cyano-N,5-dimethylanilino)acetic acid
CID 62308954
2-[ethyl(2-hydroxyethyl)amino]-4-methoxybenzonitrile
CID 81299044

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-cyano-5-methoxy-N-methylanilino)acetate?
The IUPAC name of methyl 2-(2-cyano-5-methoxy-N-methylanilino)acetate (CID 81299754) is methyl 2-(2-cyano-5-methoxy-N-methylanilino)acetate.
What is the SMILES notation for methyl 2-(2-cyano-5-methoxy-N-methylanilino)acetate?
The canonical SMILES for methyl 2-(2-cyano-5-methoxy-N-methylanilino)acetate is COC(=O)CN(C)c1cc(OC)ccc1C#N.
What is the InChIKey of methyl 2-(2-cyano-5-methoxy-N-methylanilino)acetate?
The InChIKey is XHSSWWZQWAUYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-14(8-12(15)17-3)11-6-10(16-2)5-4-9(11)7-13/h4-6H,8H2,1-3H3.
What are the key properties of methyl 2-(2-cyano-5-methoxy-N-methylanilino)acetate?
methyl 2-(2-cyano-5-methoxy-N-methylanilino)acetate has a molecular weight of 234.25 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-cyano-5-methoxy-N-methylanilino)acetate is sourced from PubChem (CID 81299754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).