methyl 5-hydroxy-9-methylidene-10-oxo-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraene-12-carboxylate

C15H14N2O4 — CID 56642242

IUPACmethyl 5-hydroxy-9-methylidene-10-oxo-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraene-12-carboxylate
SMILESC=C1C(=O)NC(C(=O)OC)Cc2c[nH]c3c(O)ccc1c23
InChIInChI=1S/C15H14N2O4/c1-7-9-3-4-11(18)13-12(9)8(6-16-13)5-10(15(20)21-2)17-14(7)19/h3-4,6,10,16,18H,1,5H2,2H3,(H,17,19)
InChIKeyJKOLCXJUTHFXJT-UHFFFAOYSA-N
MW286.29 g/mol
LogP1.10
Rot. Bonds1

About methyl 5-hydroxy-9-methylidene-10-oxo-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraene-12-carboxylate

methyl 5-hydroxy-9-methylidene-10-oxo-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraene-12-carboxylate (PubChem CID 56642242) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is methyl 5-hydroxy-9-methylidene-10-oxo-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraene-12-carboxylate.

Molecular Properties

Compound Namemethyl 5-hydroxy-9-methylidene-10-oxo-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraene-12-carboxylate
PubChem CID56642242
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Namemethyl 5-hydroxy-9-methylidene-10-oxo-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraene-12-carboxylate
SMILESC=C1C(=O)NC(C(=O)OC)Cc2c[nH]c3c(O)ccc1c23
InChIInChI=1S/C15H14N2O4/c1-7-9-3-4-11(18)13-12(9)8(6-16-13)5-10(15(20)21-2)17-14(7)19/h3-4,6,10,16,18H,1,5H2,2H3,(H,17,19)
InChIKeyJKOLCXJUTHFXJT-UHFFFAOYSA-N
XLogP1.10
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 51.10
H-Bond Donors ≤ 53
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 5-hydroxy-9-methylidene-10-oxo-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraene-12-carboxylate?
The IUPAC name of methyl 5-hydroxy-9-methylidene-10-oxo-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraene-12-carboxylate (CID 56642242) is methyl 5-hydroxy-9-methylidene-10-oxo-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraene-12-carboxylate.
What is the SMILES notation for methyl 5-hydroxy-9-methylidene-10-oxo-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraene-12-carboxylate?
The canonical SMILES for methyl 5-hydroxy-9-methylidene-10-oxo-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraene-12-carboxylate is C=C1C(=O)NC(C(=O)OC)Cc2c[nH]c3c(O)ccc1c23.
What is the InChIKey of methyl 5-hydroxy-9-methylidene-10-oxo-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraene-12-carboxylate?
The InChIKey is JKOLCXJUTHFXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c1-7-9-3-4-11(18)13-12(9)8(6-16-13)5-10(15(20)21-2)17-14(7)19/h3-4,6,10,16,18H,1,5H2,2H3,(H,17,19).
What are the key properties of methyl 5-hydroxy-9-methylidene-10-oxo-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraene-12-carboxylate?
methyl 5-hydroxy-9-methylidene-10-oxo-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraene-12-carboxylate has a molecular weight of 286.29 g/mol, XLogP of 1.10, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-hydroxy-9-methylidene-10-oxo-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraene-12-carboxylate is sourced from PubChem (CID 56642242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).