methyl 11-hydroxy-4-methyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate

C12H10N4O4 — CID 66490336

IUPACmethyl 11-hydroxy-4-methyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
SMILESCOC(=O)c1c(C)nn2c1ncc1c(=O)n(O)ccc12
InChIInChI=1S/C12H10N4O4/c1-6-9(12(18)20-2)10-13-5-7-8(16(10)14-6)3-4-15(19)11(7)17/h3-5,19H,1-2H3
InChIKeyJUCCRVQYAWVFBK-UHFFFAOYSA-N
MW274.24 g/mol
LogP0.38
Rot. Bonds1

About methyl 11-hydroxy-4-methyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate

methyl 11-hydroxy-4-methyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate (PubChem CID 66490336) has the molecular formula C12H10N4O4 and a molecular weight of 274.24 g/mol. Its IUPAC name is methyl 11-hydroxy-4-methyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate.

Molecular Properties

Compound Namemethyl 11-hydroxy-4-methyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
PubChem CID66490336
Molecular FormulaC12H10N4O4
Molecular Weight274.24 g/mol
Exact Mass274.07
IUPAC Namemethyl 11-hydroxy-4-methyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
SMILESCOC(=O)c1c(C)nn2c1ncc1c(=O)n(O)ccc12
InChIInChI=1S/C12H10N4O4/c1-6-9(12(18)20-2)10-13-5-7-8(16(10)14-6)3-4-15(19)11(7)17/h3-5,19H,1-2H3
InChIKeyJUCCRVQYAWVFBK-UHFFFAOYSA-N
XLogP0.38
TPSA98.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 11-hydroxy-4-methyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate with MolForge

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Related Compounds

methyl 4-methyl-10-oxo-11-propyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66504635
2-(5-methoxycarbonyl-4-methyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)propanoic acid
CID 66505754
methyl 4-methyl-10-oxo-11-pyridin-3-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66504572
methyl 4-methyl-10-oxo-11-(1-phenylethyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66504537
methyl 11-(4-ethoxyphenyl)-4-methyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 56920434
methyl 11-(3-fluorophenyl)-4-methyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 56920057
methyl 4-methyl-11-(3-morpholin-4-ylpropyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66504553
methyl 11-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 56922247
methyl 4-methyl-10-oxo-11-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66504562
methyl 4-methyl-11-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66504507
methyl 3-acetyl-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 66490149
methyl 11-(4-methoxyphenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66505200

Frequently Asked Questions

What is the IUPAC name of methyl 11-hydroxy-4-methyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate?
The IUPAC name of methyl 11-hydroxy-4-methyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate (CID 66490336) is methyl 11-hydroxy-4-methyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate.
What is the SMILES notation for methyl 11-hydroxy-4-methyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate?
The canonical SMILES for methyl 11-hydroxy-4-methyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate is COC(=O)c1c(C)nn2c1ncc1c(=O)n(O)ccc12.
What is the InChIKey of methyl 11-hydroxy-4-methyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate?
The InChIKey is JUCCRVQYAWVFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O4/c1-6-9(12(18)20-2)10-13-5-7-8(16(10)14-6)3-4-15(19)11(7)17/h3-5,19H,1-2H3.
What are the key properties of methyl 11-hydroxy-4-methyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate?
methyl 11-hydroxy-4-methyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate has a molecular weight of 274.24 g/mol, XLogP of 0.38, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-hydroxy-4-methyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate is sourced from PubChem (CID 66490336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).