2,8-dioxo-10-phenoxycarbonyl-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carboxylate

C16H7N4O6- — CID 86622886

IUPAC2,8-dioxo-10-phenoxycarbonyl-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carboxylate
SMILESO=C([O-])c1ncn2c(=O)c3c(C(=O)Oc4ccccc4)ncn3c(=O)c12
InChIInChI=1S/C16H8N4O6/c21-13-11-9(15(23)24)17-6-19(11)14(22)12-10(18-7-20(12)13)16(25)26-8-4-2-1-3-5-8/h1-7H,(H,23,24)/p-1
InChIKeyBIMVFCUNNILYPP-UHFFFAOYSA-M
MW351.25 g/mol
LogP-1.28
Rot. Bonds3

About 2,8-dioxo-10-phenoxycarbonyl-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carboxylate

2,8-dioxo-10-phenoxycarbonyl-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carboxylate (PubChem CID 86622886) has the molecular formula C16H7N4O6- and a molecular weight of 351.25 g/mol. Its IUPAC name is 2,8-dioxo-10-phenoxycarbonyl-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carboxylate.

Molecular Properties

Compound Name2,8-dioxo-10-phenoxycarbonyl-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carboxylate
PubChem CID86622886
Molecular FormulaC16H7N4O6-
Molecular Weight351.25 g/mol
Exact Mass351.04
IUPAC Name2,8-dioxo-10-phenoxycarbonyl-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carboxylate
SMILESO=C([O-])c1ncn2c(=O)c3c(C(=O)Oc4ccccc4)ncn3c(=O)c12
InChIInChI=1S/C16H8N4O6/c21-13-11-9(15(23)24)17-6-19(11)14(22)12-10(18-7-20(12)13)16(25)26-8-4-2-1-3-5-8/h1-7H,(H,23,24)/p-1
InChIKeyBIMVFCUNNILYPP-UHFFFAOYSA-M
XLogP-1.28
TPSA135.17 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.25
LogP ≤ 5-1.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2,8-dioxo-10-phenoxycarbonyl-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carboxylate 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

2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarboxylic acid
CID 4281403
4-N,10-N-dibenzyl-2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarboxamide
CID 13167972
aluminum phenyl carbonate
CID 175478970
4-oxo-3-(2-phenoxyethyl)phthalazine-1-carboxylate
CID 7870157
10-carbonochloridoyl-2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carboxylic acid;ethane
CID 143653607
methyl (2S)-2-[[10-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carbonyl]amino]-3-phenylpropanoate
CID 10461175
azanium phenyl carbonate
CID 21418846
disodium phenyl carbonate
CID 175143803
phenyl imidazo[1,5-a]quinoxaline-4-carboxylate
CID 54309800
cobalt(2+);phenyl benzoate;diacetate
CID 163661272
phenyl 3,5-diamino-1-methylpyrazole-4-carboxylate
CID 151516178
phenyl 5-methylthiadiazole-4-carboxylate
CID 141237809

Frequently Asked Questions

What is the IUPAC name of 2,8-dioxo-10-phenoxycarbonyl-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carboxylate?
The IUPAC name of 2,8-dioxo-10-phenoxycarbonyl-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carboxylate (CID 86622886) is 2,8-dioxo-10-phenoxycarbonyl-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carboxylate.
What is the SMILES notation for 2,8-dioxo-10-phenoxycarbonyl-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carboxylate?
The canonical SMILES for 2,8-dioxo-10-phenoxycarbonyl-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carboxylate is O=C([O-])c1ncn2c(=O)c3c(C(=O)Oc4ccccc4)ncn3c(=O)c12.
What is the InChIKey of 2,8-dioxo-10-phenoxycarbonyl-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carboxylate?
The InChIKey is BIMVFCUNNILYPP-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H8N4O6/c21-13-11-9(15(23)24)17-6-19(11)14(22)12-10(18-7-20(12)13)16(25)26-8-4-2-1-3-5-8/h1-7H,(H,23,24)/p-1.
What are the key properties of 2,8-dioxo-10-phenoxycarbonyl-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carboxylate?
2,8-dioxo-10-phenoxycarbonyl-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carboxylate has a molecular weight of 351.25 g/mol, XLogP of -1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dioxo-10-phenoxycarbonyl-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carboxylate is sourced from PubChem (CID 86622886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).