3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxylic acid

C10H12N4O3 — CID 171482209

IUPAC3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxylic acid
SMILESO=C1NCC(C(=O)O)n2nc3c(c21)CNCC3
InChIInChI=1S/C10H12N4O3/c15-9-8-5-3-11-2-1-6(5)13-14(8)7(4-12-9)10(16)17/h7,11H,1-4H2,(H,12,15)(H,16,17)
InChIKeyLCZYDICUKFZGFA-UHFFFAOYSA-N
MW236.23 g/mol
LogP-1.10
Rot. Bonds1

About 3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxylic acid

3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxylic acid (PubChem CID 171482209) has the molecular formula C10H12N4O3 and a molecular weight of 236.23 g/mol. Its IUPAC name is 3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxylic acid.

Molecular Properties

Compound Name3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxylic acid
PubChem CID171482209
Molecular FormulaC10H12N4O3
Molecular Weight236.23 g/mol
Exact Mass236.09
IUPAC Name3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxylic acid
SMILESO=C1NCC(C(=O)O)n2nc3c(c21)CNCC3
InChIInChI=1S/C10H12N4O3/c15-9-8-5-3-11-2-1-6(5)13-14(8)7(4-12-9)10(16)17/h7,11H,1-4H2,(H,12,15)(H,16,17)
InChIKeyLCZYDICUKFZGFA-UHFFFAOYSA-N
XLogP-1.10
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 5-1.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 105448944
2-pyrrolidin-3-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-amine
CID 105460873
2-cyclopentyl-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridine-3-carboxylic acid
CID 105496410
(4R)-3-methyl-2-oxoimidazolidine-4-carboxylic acid;(4S)-3-methyl-2-oxoimidazolidine-4-carboxylic acid
CID 159158543
2-(oxan-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbaldehyde
CID 105496416
2-(oxan-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-amine
CID 105479436
13-methyl-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one
CID 155366696
13-methyl-11-methylidene-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one
CID 146625494
methyl 4-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8-triene-5-carboxylate
CID 145434975
1-(cyclopropylmethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 176515483
2-cyclopentyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole-3-carboxylic acid
CID 105477534
5-oxo-1-sulfamoylpiperazine-2-carboxylic acid
CID 107435429

Frequently Asked Questions

What is the IUPAC name of 3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxylic acid?
The IUPAC name of 3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxylic acid (CID 171482209) is 3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxylic acid.
What is the SMILES notation for 3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxylic acid?
The canonical SMILES for 3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxylic acid is O=C1NCC(C(=O)O)n2nc3c(c21)CNCC3.
What is the InChIKey of 3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxylic acid?
The InChIKey is LCZYDICUKFZGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O3/c15-9-8-5-3-11-2-1-6(5)13-14(8)7(4-12-9)10(16)17/h7,11H,1-4H2,(H,12,15)(H,16,17).
What are the key properties of 3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxylic acid?
3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxylic acid has a molecular weight of 236.23 g/mol, XLogP of -1.10, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxylic acid is sourced from PubChem (CID 171482209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).