methyl 2-(2-chloro-4-cyano-N-propan-2-ylanilino)acetate

C13H15ClN2O2 — CID 63092627

IUPACmethyl 2-(2-chloro-4-cyano-N-propan-2-ylanilino)acetate
SMILESCOC(=O)CN(c1ccc(C#N)cc1Cl)C(C)C
InChIInChI=1S/C13H15ClN2O2/c1-9(2)16(8-13(17)18-3)12-5-4-10(7-15)6-11(12)14/h4-6,9H,8H2,1-3H3
InChIKeyBJZURNKVUMPNNV-UHFFFAOYSA-N
MW266.73 g/mol
LogP2.60
Rot. Bonds4

About methyl 2-(2-chloro-4-cyano-N-propan-2-ylanilino)acetate

methyl 2-(2-chloro-4-cyano-N-propan-2-ylanilino)acetate (PubChem CID 63092627) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is methyl 2-(2-chloro-4-cyano-N-propan-2-ylanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(2-chloro-4-cyano-N-propan-2-ylanilino)acetate
PubChem CID63092627
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Namemethyl 2-(2-chloro-4-cyano-N-propan-2-ylanilino)acetate
SMILESCOC(=O)CN(c1ccc(C#N)cc1Cl)C(C)C
InChIInChI=1S/C13H15ClN2O2/c1-9(2)16(8-13(17)18-3)12-5-4-10(7-15)6-11(12)14/h4-6,9H,8H2,1-3H3
InChIKeyBJZURNKVUMPNNV-UHFFFAOYSA-N
XLogP2.60
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(4-carbamothioyl-2-chloro-N-propan-2-ylanilino)acetate
CID 63087138
3-chloro-4-[propan-2-yl(propyl)amino]benzonitrile
CID 63087879
methyl 3-(2-chloro-4-cyanoanilino)butanoate
CID 107807819
methyl 2-[(2-chloro-5-cyanophenyl)sulfonyl-methylamino]acetate
CID 80704406
2-(4-cyano-2-methyl-N-propan-2-ylanilino)acetic acid
CID 54937911
methyl 2-(2-bromo-4-cyano-N-(2-methoxy-2-oxoethyl)anilino)acetate
CID 82796975
N-(2-chloro-4-cyanophenyl)-N-methylpropanamide
CID 44597129
ethyl 2-(2-chloro-4-cyano-N-ethylanilino)acetate
CID 63092304
methyl 4-(2-chloro-5-cyano-N-methylanilino)butanoate
CID 69104022
methyl 2-[(2-chloro-4-cyanophenyl)methylamino]propanoate
CID 102664268
methyl 3-(2-chloro-4-cyanophenyl)sulfanyl-2-methylpropanoate
CID 66114229
methyl 3-(2-chloro-4-cyanoanilino)-2-methylpropanoate
CID 114003421

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chloro-4-cyano-N-propan-2-ylanilino)acetate?
The IUPAC name of methyl 2-(2-chloro-4-cyano-N-propan-2-ylanilino)acetate (CID 63092627) is methyl 2-(2-chloro-4-cyano-N-propan-2-ylanilino)acetate.
What is the SMILES notation for methyl 2-(2-chloro-4-cyano-N-propan-2-ylanilino)acetate?
The canonical SMILES for methyl 2-(2-chloro-4-cyano-N-propan-2-ylanilino)acetate is COC(=O)CN(c1ccc(C#N)cc1Cl)C(C)C.
What is the InChIKey of methyl 2-(2-chloro-4-cyano-N-propan-2-ylanilino)acetate?
The InChIKey is BJZURNKVUMPNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2/c1-9(2)16(8-13(17)18-3)12-5-4-10(7-15)6-11(12)14/h4-6,9H,8H2,1-3H3.
What are the key properties of methyl 2-(2-chloro-4-cyano-N-propan-2-ylanilino)acetate?
methyl 2-(2-chloro-4-cyano-N-propan-2-ylanilino)acetate has a molecular weight of 266.73 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chloro-4-cyano-N-propan-2-ylanilino)acetate is sourced from PubChem (CID 63092627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).