methyl (4E)-3-oxo-4-(pyridin-4-ylmethylidene)cyclohexene-1-carboxylate

C14H13NO3 — CID 10538183

IUPACmethyl (4E)-3-oxo-4-(pyridin-4-ylmethylidene)cyclohexene-1-carboxylate
SMILESCOC(=O)C1=CC(=O)/C(=C/c2ccncc2)CC1
InChIInChI=1S/C14H13NO3/c1-18-14(17)12-3-2-11(13(16)9-12)8-10-4-6-15-7-5-10/h4-9H,2-3H2,1H3/b11-8+
InChIKeyFUMBZFVFDSFDOC-DHZHZOJOSA-N
MW243.26 g/mol
LogP1.93
Rot. Bonds2

About methyl (4E)-3-oxo-4-(pyridin-4-ylmethylidene)cyclohexene-1-carboxylate

methyl (4E)-3-oxo-4-(pyridin-4-ylmethylidene)cyclohexene-1-carboxylate (PubChem CID 10538183) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is methyl (4E)-3-oxo-4-(pyridin-4-ylmethylidene)cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (4E)-3-oxo-4-(pyridin-4-ylmethylidene)cyclohexene-1-carboxylate
PubChem CID10538183
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Namemethyl (4E)-3-oxo-4-(pyridin-4-ylmethylidene)cyclohexene-1-carboxylate
SMILESCOC(=O)C1=CC(=O)/C(=C/c2ccncc2)CC1
InChIInChI=1S/C14H13NO3/c1-18-14(17)12-3-2-11(13(16)9-12)8-10-4-6-15-7-5-10/h4-9H,2-3H2,1H3/b11-8+
InChIKeyFUMBZFVFDSFDOC-DHZHZOJOSA-N
XLogP1.93
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4E)-3-oxo-4-(pyridin-4-ylmethylidene)cyclohexene-1-carboxylate?
The IUPAC name of methyl (4E)-3-oxo-4-(pyridin-4-ylmethylidene)cyclohexene-1-carboxylate (CID 10538183) is methyl (4E)-3-oxo-4-(pyridin-4-ylmethylidene)cyclohexene-1-carboxylate.
What is the SMILES notation for methyl (4E)-3-oxo-4-(pyridin-4-ylmethylidene)cyclohexene-1-carboxylate?
The canonical SMILES for methyl (4E)-3-oxo-4-(pyridin-4-ylmethylidene)cyclohexene-1-carboxylate is COC(=O)C1=CC(=O)/C(=C/c2ccncc2)CC1.
What is the InChIKey of methyl (4E)-3-oxo-4-(pyridin-4-ylmethylidene)cyclohexene-1-carboxylate?
The InChIKey is FUMBZFVFDSFDOC-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H13NO3/c1-18-14(17)12-3-2-11(13(16)9-12)8-10-4-6-15-7-5-10/h4-9H,2-3H2,1H3/b11-8+.
What are the key properties of methyl (4E)-3-oxo-4-(pyridin-4-ylmethylidene)cyclohexene-1-carboxylate?
methyl (4E)-3-oxo-4-(pyridin-4-ylmethylidene)cyclohexene-1-carboxylate has a molecular weight of 243.26 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E)-3-oxo-4-(pyridin-4-ylmethylidene)cyclohexene-1-carboxylate is sourced from PubChem (CID 10538183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).