ethyl 2-(3-chloro-2-cyano-N-methylanilino)acetate

C12H13ClN2O2 — CID 62496387

IUPACethyl 2-(3-chloro-2-cyano-N-methylanilino)acetate
SMILESCCOC(=O)CN(C)c1cccc(Cl)c1C#N
InChIInChI=1S/C12H13ClN2O2/c1-3-17-12(16)8-15(2)11-6-4-5-10(13)9(11)7-14/h4-6H,3,8H2,1-2H3
InChIKeyLADLZNMJJYMNFR-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.21
Rot. Bonds4

About ethyl 2-(3-chloro-2-cyano-N-methylanilino)acetate

ethyl 2-(3-chloro-2-cyano-N-methylanilino)acetate (PubChem CID 62496387) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is ethyl 2-(3-chloro-2-cyano-N-methylanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(3-chloro-2-cyano-N-methylanilino)acetate
PubChem CID62496387
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Nameethyl 2-(3-chloro-2-cyano-N-methylanilino)acetate
SMILESCCOC(=O)CN(C)c1cccc(Cl)c1C#N
InChIInChI=1S/C12H13ClN2O2/c1-3-17-12(16)8-15(2)11-6-4-5-10(13)9(11)7-14/h4-6H,3,8H2,1-2H3
InChIKeyLADLZNMJJYMNFR-UHFFFAOYSA-N
XLogP2.21
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chloro-2-cyano-N-methylanilino)-N,N-diethylacetamide
CID 60678246
3-(3-chloro-2-cyano-N-methylanilino)-N-methylpropanamide
CID 106915465
ethyl 2-(3-chloro-2-cyanophenoxy)acetate
CID 79035534
2-(3-chloro-2-cyano-N-ethylanilino)acetamide
CID 103102393
2-(3-chloro-2-cyano-N-propylanilino)-N,N-dimethylacetamide
CID 62495381
2-[butyl(methyl)amino]-6-chlorobenzonitrile
CID 60678513
ethyl 3-chloro-2-cyanobenzoate
CID 14696600
2-(N-tert-butyl-3-chloro-2-cyanoanilino)acetic acid
CID 79269086
2-[(3-amino-2,2-dimethylpropyl)-methylamino]-6-chlorobenzonitrile
CID 79652568
ethyl 2-(2,6-dichloro-N-(2-ethoxy-2-oxoethyl)anilino)acetate
CID 171623851
ethyl 2-[(3-chloro-2-pyridinyl)-methylamino]acetate
CID 62006591
ethyl 2-(5-bromo-2-cyano-N-methylanilino)acetate
CID 114901626

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloro-2-cyano-N-methylanilino)acetate?
The IUPAC name of ethyl 2-(3-chloro-2-cyano-N-methylanilino)acetate (CID 62496387) is ethyl 2-(3-chloro-2-cyano-N-methylanilino)acetate.
What is the SMILES notation for ethyl 2-(3-chloro-2-cyano-N-methylanilino)acetate?
The canonical SMILES for ethyl 2-(3-chloro-2-cyano-N-methylanilino)acetate is CCOC(=O)CN(C)c1cccc(Cl)c1C#N.
What is the InChIKey of ethyl 2-(3-chloro-2-cyano-N-methylanilino)acetate?
The InChIKey is LADLZNMJJYMNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-3-17-12(16)8-15(2)11-6-4-5-10(13)9(11)7-14/h4-6H,3,8H2,1-2H3.
What are the key properties of ethyl 2-(3-chloro-2-cyano-N-methylanilino)acetate?
ethyl 2-(3-chloro-2-cyano-N-methylanilino)acetate has a molecular weight of 252.70 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloro-2-cyano-N-methylanilino)acetate is sourced from PubChem (CID 62496387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).