methyl (1R)-11-hydroxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate

C12H12N2O4 — CID 69345804

IUPACmethyl (1R)-11-hydroxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate
SMILESCOC(=O)C1c2ccccc2[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C12H12N2O4/c1-18-11(15)10-8-5-3-2-4-7(8)9-6-13(10)12(16)14(9)17/h2-5,9-10,17H,6H2,1H3/t9-,10?/m0/s1
InChIKeySBDWIMAPMNCCFQ-RGURZIINSA-N
MW248.24 g/mol
LogP1.08
Rot. Bonds1

About methyl (1R)-11-hydroxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate

methyl (1R)-11-hydroxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate (PubChem CID 69345804) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is methyl (1R)-11-hydroxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate.

Molecular Properties

Compound Namemethyl (1R)-11-hydroxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate
PubChem CID69345804
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Namemethyl (1R)-11-hydroxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate
SMILESCOC(=O)C1c2ccccc2[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C12H12N2O4/c1-18-11(15)10-8-5-3-2-4-7(8)9-6-13(10)12(16)14(9)17/h2-5,9-10,17H,6H2,1H3/t9-,10?/m0/s1
InChIKeySBDWIMAPMNCCFQ-RGURZIINSA-N
XLogP1.08
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (1R,7S)-5-carbamoyl-10-hydroxy-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylate
CID 68930850
4-hydroxy-1-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 69345742
ethyl (1S,8R)-11-hydroxy-10-oxo-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate
CID 87626954
(1S,8R)-4-(ethylcarbamoyloxy)-11-hydroxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid
CID 69147665
(1-methoxycarbonyl-1,3-dihydroisoindol-2-yl)-methylborinic acid
CID 140807943
(1R)-N-methyl-10-oxo-11-prop-2-enoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
CID 69345920
11-hydroxy-N-methoxy-4-(2-methoxyethoxymethoxy)-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 87626671
(1S)-10-hydroxy-9-oxo-5-(2-phenylethyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
CID 69149559
10-oxo-11-sulfo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylic acid
CID 69373668
methyl 2-(4-methoxyphenyl)-1,3-dihydroisoindole-1-carboxylate
CID 46945912
4-ethyl-10-hydroxy-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
CID 69373763
(1S)-4-(4-fluorophenyl)-11-hydroxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid
CID 69150328

Frequently Asked Questions

What is the IUPAC name of methyl (1R)-11-hydroxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate?
The IUPAC name of methyl (1R)-11-hydroxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate (CID 69345804) is methyl (1R)-11-hydroxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate.
What is the SMILES notation for methyl (1R)-11-hydroxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate?
The canonical SMILES for methyl (1R)-11-hydroxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate is COC(=O)C1c2ccccc2[C@@H]2CN1C(=O)N2O.
What is the InChIKey of methyl (1R)-11-hydroxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate?
The InChIKey is SBDWIMAPMNCCFQ-RGURZIINSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-18-11(15)10-8-5-3-2-4-7(8)9-6-13(10)12(16)14(9)17/h2-5,9-10,17H,6H2,1H3/t9-,10?/m0/s1.
What are the key properties of methyl (1R)-11-hydroxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate?
methyl (1R)-11-hydroxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate has a molecular weight of 248.24 g/mol, XLogP of 1.08, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R)-11-hydroxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate is sourced from PubChem (CID 69345804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).