ethyl (Z)-3-[(5-chloro-1-methyl-2-pyridinylidene)amino]-2-cyanoprop-2-enoate

C12H12ClN3O2 — CID 6381510

IUPACethyl (Z)-3-[(5-chloro-1-methyl-2-pyridinylidene)amino]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\N=c1/ccc(Cl)cn1C
InChIInChI=1S/C12H12ClN3O2/c1-3-18-12(17)9(6-14)7-15-11-5-4-10(13)8-16(11)2/h4-5,7-8H,3H2,1-2H3/b9-7-,15-11+
InChIKeyROXMDCWCSDGSFD-OLIVZONJSA-N
MW265.70 g/mol
LogP1.55
Rot. Bonds3

About ethyl (Z)-3-[(5-chloro-1-methyl-2-pyridinylidene)amino]-2-cyanoprop-2-enoate

ethyl (Z)-3-[(5-chloro-1-methyl-2-pyridinylidene)amino]-2-cyanoprop-2-enoate (PubChem CID 6381510) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is ethyl (Z)-3-[(5-chloro-1-methyl-2-pyridinylidene)amino]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[(5-chloro-1-methyl-2-pyridinylidene)amino]-2-cyanoprop-2-enoate
PubChem CID6381510
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC Nameethyl (Z)-3-[(5-chloro-1-methyl-2-pyridinylidene)amino]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\N=c1/ccc(Cl)cn1C
InChIInChI=1S/C12H12ClN3O2/c1-3-18-12(17)9(6-14)7-15-11-5-4-10(13)8-16(11)2/h4-5,7-8H,3H2,1-2H3/b9-7-,15-11+
InChIKeyROXMDCWCSDGSFD-OLIVZONJSA-N
XLogP1.55
TPSA67.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (Z)-3-[(5-chloro-1-methyl-2-pyridinylidene)amino]-2-cyanoprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[(5-chloro-1-methyl-2-pyridinylidene)amino]-2-cyanoprop-2-enoate?
The IUPAC name of ethyl (Z)-3-[(5-chloro-1-methyl-2-pyridinylidene)amino]-2-cyanoprop-2-enoate (CID 6381510) is ethyl (Z)-3-[(5-chloro-1-methyl-2-pyridinylidene)amino]-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[(5-chloro-1-methyl-2-pyridinylidene)amino]-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[(5-chloro-1-methyl-2-pyridinylidene)amino]-2-cyanoprop-2-enoate is CCOC(=O)/C(C#N)=C\N=c1/ccc(Cl)cn1C.
What is the InChIKey of ethyl (Z)-3-[(5-chloro-1-methyl-2-pyridinylidene)amino]-2-cyanoprop-2-enoate?
The InChIKey is ROXMDCWCSDGSFD-OLIVZONJSA-N. The full InChI is InChI=1S/C12H12ClN3O2/c1-3-18-12(17)9(6-14)7-15-11-5-4-10(13)8-16(11)2/h4-5,7-8H,3H2,1-2H3/b9-7-,15-11+.
What are the key properties of ethyl (Z)-3-[(5-chloro-1-methyl-2-pyridinylidene)amino]-2-cyanoprop-2-enoate?
ethyl (Z)-3-[(5-chloro-1-methyl-2-pyridinylidene)amino]-2-cyanoprop-2-enoate has a molecular weight of 265.70 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[(5-chloro-1-methyl-2-pyridinylidene)amino]-2-cyanoprop-2-enoate is sourced from PubChem (CID 6381510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).