ethyl (E)-3-(2-chloroanilino)-2-cyanoprop-2-enoate

C12H11ClN2O2 — CID 2794946

IUPACethyl (E)-3-(2-chloroanilino)-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1ccccc1Cl
InChIInChI=1S/C12H11ClN2O2/c1-2-17-12(16)9(7-14)8-15-11-6-4-3-5-10(11)13/h3-6,8,15H,2H2,1H3/b9-8+
InChIKeySWCQAAUPCCUXBT-CMDGGOBGSA-N
MW250.69 g/mol
LogP2.72
Rot. Bonds4

About ethyl (E)-3-(2-chloroanilino)-2-cyanoprop-2-enoate

ethyl (E)-3-(2-chloroanilino)-2-cyanoprop-2-enoate (PubChem CID 2794946) has the molecular formula C12H11ClN2O2 and a molecular weight of 250.69 g/mol. Its IUPAC name is ethyl (E)-3-(2-chloroanilino)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2-chloroanilino)-2-cyanoprop-2-enoate
PubChem CID2794946
Molecular FormulaC12H11ClN2O2
Molecular Weight250.69 g/mol
Exact Mass250.05
IUPAC Nameethyl (E)-3-(2-chloroanilino)-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1ccccc1Cl
InChIInChI=1S/C12H11ClN2O2/c1-2-17-12(16)9(7-14)8-15-11-6-4-3-5-10(11)13/h3-6,8,15H,2H2,1H3/b9-8+
InChIKeySWCQAAUPCCUXBT-CMDGGOBGSA-N
XLogP2.72
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(2-chloroanilino)-2-cyanoprop-2-enoate?
The IUPAC name of ethyl (E)-3-(2-chloroanilino)-2-cyanoprop-2-enoate (CID 2794946) is ethyl (E)-3-(2-chloroanilino)-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2-chloroanilino)-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl (E)-3-(2-chloroanilino)-2-cyanoprop-2-enoate is CCOC(=O)/C(C#N)=C/Nc1ccccc1Cl.
What is the InChIKey of ethyl (E)-3-(2-chloroanilino)-2-cyanoprop-2-enoate?
The InChIKey is SWCQAAUPCCUXBT-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H11ClN2O2/c1-2-17-12(16)9(7-14)8-15-11-6-4-3-5-10(11)13/h3-6,8,15H,2H2,1H3/b9-8+.
What are the key properties of ethyl (E)-3-(2-chloroanilino)-2-cyanoprop-2-enoate?
ethyl (E)-3-(2-chloroanilino)-2-cyanoprop-2-enoate has a molecular weight of 250.69 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2-chloroanilino)-2-cyanoprop-2-enoate is sourced from PubChem (CID 2794946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).