10-oxo-4-propoxy-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid

C14H16N2O8S — CID 69372324

IUPAC10-oxo-4-propoxy-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid
SMILESCCCOc1ccc2c(c1)C1CN(C(=O)N1OS(=O)(=O)O)C2C(=O)O
InChIInChI=1S/C14H16N2O8S/c1-2-5-23-8-3-4-9-10(6-8)11-7-15(12(9)13(17)18)14(19)16(11)24-25(20,21)22/h3-4,6,11-12H,2,5,7H2,1H3,(H,17,18)(H,20,21,22)
InChIKeyKSKFVUUSSSFHSE-UHFFFAOYSA-N
MW372.36 g/mol
LogP1.13
Rot. Bonds6

About 10-oxo-4-propoxy-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid

10-oxo-4-propoxy-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid (PubChem CID 69372324) has the molecular formula C14H16N2O8S and a molecular weight of 372.36 g/mol. Its IUPAC name is 10-oxo-4-propoxy-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid.

Molecular Properties

Compound Name10-oxo-4-propoxy-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid
PubChem CID69372324
Molecular FormulaC14H16N2O8S
Molecular Weight372.36 g/mol
Exact Mass372.06
IUPAC Name10-oxo-4-propoxy-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid
SMILESCCCOc1ccc2c(c1)C1CN(C(=O)N1OS(=O)(=O)O)C2C(=O)O
InChIInChI=1S/C14H16N2O8S/c1-2-5-23-8-3-4-9-10(6-8)11-7-15(12(9)13(17)18)14(19)16(11)24-25(20,21)22/h3-4,6,11-12H,2,5,7H2,1H3,(H,17,18)(H,20,21,22)
InChIKeyKSKFVUUSSSFHSE-UHFFFAOYSA-N
XLogP1.13
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.36
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

ethyl (1S)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate
CID 68934829
ethyl 11-hydroxy-10-oxo-4-propoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate
CID 69345698
(1S)-4-(2-methoxyethoxymethoxy)-10-oxo-11-phenylmethoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid
CID 68927732
(1S,8R)-10-oxo-11-phenylmethoxy-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid
CID 87715162
(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
(1S)-4-benzyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylic acid
CID 69147859
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
[(1R,8S)-8-[(cyclopropanecarbonylamino)carbamoyl]-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate
CID 90423088
[(1S)-7-(methylcarbamoyl)-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
CID 69345943
2-[(1S)-7-methoxycarbonyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-4-yl]acetic acid
CID 68930519
ethyl (1R,11S)-13-oxo-14-sulfooxy-3-thia-12,14-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8-tetraene-11-carboxylate
CID 146313388
methyl (1S)-9-oxo-5-(2-phenylethyl)-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylate
CID 68929948

Frequently Asked Questions

What is the IUPAC name of 10-oxo-4-propoxy-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid?
The IUPAC name of 10-oxo-4-propoxy-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid (CID 69372324) is 10-oxo-4-propoxy-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid.
What is the SMILES notation for 10-oxo-4-propoxy-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid?
The canonical SMILES for 10-oxo-4-propoxy-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid is CCCOc1ccc2c(c1)C1CN(C(=O)N1OS(=O)(=O)O)C2C(=O)O.
What is the InChIKey of 10-oxo-4-propoxy-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid?
The InChIKey is KSKFVUUSSSFHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O8S/c1-2-5-23-8-3-4-9-10(6-8)11-7-15(12(9)13(17)18)14(19)16(11)24-25(20,21)22/h3-4,6,11-12H,2,5,7H2,1H3,(H,17,18)(H,20,21,22).
What are the key properties of 10-oxo-4-propoxy-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid?
10-oxo-4-propoxy-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid has a molecular weight of 372.36 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-oxo-4-propoxy-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid is sourced from PubChem (CID 69372324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).