methyl 3-(2-chloro-4-cyanoanilino)butanoate

C12H13ClN2O2 — CID 107807819

IUPACmethyl 3-(2-chloro-4-cyanoanilino)butanoate
SMILESCOC(=O)CC(C)Nc1ccc(C#N)cc1Cl
InChIInChI=1S/C12H13ClN2O2/c1-8(5-12(16)17-2)15-11-4-3-9(7-14)6-10(11)13/h3-4,6,8,15H,5H2,1-2H3
InChIKeyYWNAZCWTBSTPGN-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.58
Rot. Bonds4

About methyl 3-(2-chloro-4-cyanoanilino)butanoate

methyl 3-(2-chloro-4-cyanoanilino)butanoate (PubChem CID 107807819) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is methyl 3-(2-chloro-4-cyanoanilino)butanoate.

Molecular Properties

Compound Namemethyl 3-(2-chloro-4-cyanoanilino)butanoate
PubChem CID107807819
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Namemethyl 3-(2-chloro-4-cyanoanilino)butanoate
SMILESCOC(=O)CC(C)Nc1ccc(C#N)cc1Cl
InChIInChI=1S/C12H13ClN2O2/c1-8(5-12(16)17-2)15-11-4-3-9(7-14)6-10(11)13/h3-4,6,8,15H,5H2,1-2H3
InChIKeyYWNAZCWTBSTPGN-UHFFFAOYSA-N
XLogP2.58
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(2-chloro-4-methylanilino)butanoate
CID 43536831
3-chloro-4-(4-hydroxybutan-2-ylamino)benzonitrile
CID 83176852
3-chloro-4-(5-methylhexan-2-ylamino)benzonitrile
CID 63926297
3-chloro-4-(1,1-dimethoxypropan-2-ylamino)benzonitrile
CID 107807565
3-chloro-4-[1-(4-methoxyphenyl)propan-2-ylamino]benzonitrile
CID 107807278
methyl 3-(2-chloro-4-cyanoanilino)-2-methylpropanoate
CID 114003421
2-(2-chloro-4-cyanoanilino)-3-methylbutanamide
CID 106345598
methyl 2-(2-chloro-4-cyano-N-propan-2-ylanilino)acetate
CID 63092627
3-chloro-4-(3-methylbutan-2-ylamino)benzonitrile
CID 55180669
2-(2-chloro-4-cyanoanilino)butanamide
CID 107807872
methyl 3-[2-cyano-4-(trifluoromethyl)anilino]butanoate
CID 115911092
2-(2-chloro-4-cyanoanilino)-N-cyclopropylpropanamide
CID 113407706

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chloro-4-cyanoanilino)butanoate?
The IUPAC name of methyl 3-(2-chloro-4-cyanoanilino)butanoate (CID 107807819) is methyl 3-(2-chloro-4-cyanoanilino)butanoate.
What is the SMILES notation for methyl 3-(2-chloro-4-cyanoanilino)butanoate?
The canonical SMILES for methyl 3-(2-chloro-4-cyanoanilino)butanoate is COC(=O)CC(C)Nc1ccc(C#N)cc1Cl.
What is the InChIKey of methyl 3-(2-chloro-4-cyanoanilino)butanoate?
The InChIKey is YWNAZCWTBSTPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-8(5-12(16)17-2)15-11-4-3-9(7-14)6-10(11)13/h3-4,6,8,15H,5H2,1-2H3.
What are the key properties of methyl 3-(2-chloro-4-cyanoanilino)butanoate?
methyl 3-(2-chloro-4-cyanoanilino)butanoate has a molecular weight of 252.70 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chloro-4-cyanoanilino)butanoate is sourced from PubChem (CID 107807819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).