ethyl 3-(3-chloro-4-cyanoanilino)propanoate

C12H13ClN2O2 — CID 43365474

IUPACethyl 3-(3-chloro-4-cyanoanilino)propanoate
SMILESCCOC(=O)CCNc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H13ClN2O2/c1-2-17-12(16)5-6-15-10-4-3-9(8-14)11(13)7-10/h3-4,7,15H,2,5-6H2,1H3
InChIKeyRUDCSZOBPCVUST-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.58
Rot. Bonds5

About ethyl 3-(3-chloro-4-cyanoanilino)propanoate

ethyl 3-(3-chloro-4-cyanoanilino)propanoate (PubChem CID 43365474) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is ethyl 3-(3-chloro-4-cyanoanilino)propanoate.

Molecular Properties

Compound Nameethyl 3-(3-chloro-4-cyanoanilino)propanoate
PubChem CID43365474
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Nameethyl 3-(3-chloro-4-cyanoanilino)propanoate
SMILESCCOC(=O)CCNc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H13ClN2O2/c1-2-17-12(16)5-6-15-10-4-3-9(8-14)11(13)7-10/h3-4,7,15H,2,5-6H2,1H3
InChIKeyRUDCSZOBPCVUST-UHFFFAOYSA-N
XLogP2.58
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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

ethyl 3-(3-chloro-4-methoxyanilino)propanoate
CID 43174181
2-chloro-4-(3,3-diethoxypropylamino)benzonitrile
CID 81093718
tert-butyl N-[2-(3-chloro-4-cyanoanilino)ethyl]carbamate
CID 115620922
2-chloro-4-(pentylamino)benzonitrile
CID 43168369
3-(3-chloro-4-cyanoanilino)-2,2-dimethylpropanoic acid
CID 79624755
2-(3-chloro-4-cyanoanilino)-N-propylacetamide
CID 43346078
ethyl 3-(4-methylanilino)propanoate
CID 23052674
ethyl 3-(3,4-dibromoanilino)propanoate
CID 23052858
ethyl 3-[[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]-(cyclopropylmethyl)amino]propanoate
CID 56526255
4-(3-aminopropylamino)-2-chlorobenzonitrile
CID 62944504
5-(3-chloro-4-cyanoanilino)-2-methylpentanoic acid
CID 104683258
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate
CID 8014507

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-chloro-4-cyanoanilino)propanoate?
The IUPAC name of ethyl 3-(3-chloro-4-cyanoanilino)propanoate (CID 43365474) is ethyl 3-(3-chloro-4-cyanoanilino)propanoate.
What is the SMILES notation for ethyl 3-(3-chloro-4-cyanoanilino)propanoate?
The canonical SMILES for ethyl 3-(3-chloro-4-cyanoanilino)propanoate is CCOC(=O)CCNc1ccc(C#N)c(Cl)c1.
What is the InChIKey of ethyl 3-(3-chloro-4-cyanoanilino)propanoate?
The InChIKey is RUDCSZOBPCVUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-2-17-12(16)5-6-15-10-4-3-9(8-14)11(13)7-10/h3-4,7,15H,2,5-6H2,1H3.
What are the key properties of ethyl 3-(3-chloro-4-cyanoanilino)propanoate?
ethyl 3-(3-chloro-4-cyanoanilino)propanoate has a molecular weight of 252.70 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-chloro-4-cyanoanilino)propanoate is sourced from PubChem (CID 43365474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).