methyl (E)-3-(2-chloro-4-iodo-3-pyridinyl)-2-cyanoprop-2-enoate

C10H6ClIN2O2 — CID 117072544

IUPACmethyl (E)-3-(2-chloro-4-iodo-3-pyridinyl)-2-cyanoprop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1c(I)ccnc1Cl
InChIInChI=1S/C10H6ClIN2O2/c1-16-10(15)6(5-13)4-7-8(12)2-3-14-9(7)11/h2-4H,1H3/b6-4+
InChIKeyFLIUCOPMNOFXQK-GQCTYLIASA-N
MW348.53 g/mol
LogP2.42
Rot. Bonds2

About methyl (E)-3-(2-chloro-4-iodo-3-pyridinyl)-2-cyanoprop-2-enoate

methyl (E)-3-(2-chloro-4-iodo-3-pyridinyl)-2-cyanoprop-2-enoate (PubChem CID 117072544) has the molecular formula C10H6ClIN2O2 and a molecular weight of 348.53 g/mol. Its IUPAC name is methyl (E)-3-(2-chloro-4-iodo-3-pyridinyl)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2-chloro-4-iodo-3-pyridinyl)-2-cyanoprop-2-enoate
PubChem CID117072544
Molecular FormulaC10H6ClIN2O2
Molecular Weight348.53 g/mol
Exact Mass347.92
IUPAC Namemethyl (E)-3-(2-chloro-4-iodo-3-pyridinyl)-2-cyanoprop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1c(I)ccnc1Cl
InChIInChI=1S/C10H6ClIN2O2/c1-16-10(15)6(5-13)4-7-8(12)2-3-14-9(7)11/h2-4H,1H3/b6-4+
InChIKeyFLIUCOPMNOFXQK-GQCTYLIASA-N
XLogP2.42
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.53
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-3-(2-chloro-4-iodo-3-pyridinyl)-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

Related Compounds

methyl (E)-2-cyano-3-(2-fluoro-6-iodophenyl)prop-2-enoate
CID 102229220
methyl (Z)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enoate
CID 2688348
methyl 2-cyano-3-quinolin-4-ylprop-2-enoate
CID 91169635
methyl (Z)-2-cyano-3-(2-methylpyrazol-3-yl)prop-2-enoate
CID 122525928
methyl (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 5467940
methyl (E)-2-cyano-3-(2-fluoro-6-methylphenyl)prop-2-enoate
CID 102229217
methyl 3-(4-aminophenyl)-2-cyanoprop-2-enoate
CID 67839057
methyl (Z)-3-(4-tert-butylphenyl)-2-cyanoprop-2-enoate
CID 19183366
methyl 2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 3512526
methyl 2-cyano-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoate
CID 122525902
methyl (E)-3-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enoate
CID 722078
methyl 2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 5047473

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(2-chloro-4-iodo-3-pyridinyl)-2-cyanoprop-2-enoate?
The IUPAC name of methyl (E)-3-(2-chloro-4-iodo-3-pyridinyl)-2-cyanoprop-2-enoate (CID 117072544) is methyl (E)-3-(2-chloro-4-iodo-3-pyridinyl)-2-cyanoprop-2-enoate.
What is the SMILES notation for methyl (E)-3-(2-chloro-4-iodo-3-pyridinyl)-2-cyanoprop-2-enoate?
The canonical SMILES for methyl (E)-3-(2-chloro-4-iodo-3-pyridinyl)-2-cyanoprop-2-enoate is COC(=O)/C(C#N)=C/c1c(I)ccnc1Cl.
What is the InChIKey of methyl (E)-3-(2-chloro-4-iodo-3-pyridinyl)-2-cyanoprop-2-enoate?
The InChIKey is FLIUCOPMNOFXQK-GQCTYLIASA-N. The full InChI is InChI=1S/C10H6ClIN2O2/c1-16-10(15)6(5-13)4-7-8(12)2-3-14-9(7)11/h2-4H,1H3/b6-4+.
What are the key properties of methyl (E)-3-(2-chloro-4-iodo-3-pyridinyl)-2-cyanoprop-2-enoate?
methyl (E)-3-(2-chloro-4-iodo-3-pyridinyl)-2-cyanoprop-2-enoate has a molecular weight of 348.53 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(2-chloro-4-iodo-3-pyridinyl)-2-cyanoprop-2-enoate is sourced from PubChem (CID 117072544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).