(1S,12R)-2,11-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione

C13H10N2O2 — CID 677311

IUPAC(1S,12R)-2,11-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione
SMILESO=c1c2ccccc2c(=O)n2n1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C13H10N2O2/c16-12-10-3-1-2-4-11(10)13(17)15-9-6-5-8(7-9)14(12)15/h1-6,8-9H,7H2/t8-,9+
InChIKeyJGOODLYRAYGMBT-DTORHVGOSA-N
MW226.23 g/mol
LogP1.22
Rot. Bonds

About (1S,12R)-2,11-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione

(1S,12R)-2,11-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione (PubChem CID 677311) has the molecular formula C13H10N2O2 and a molecular weight of 226.23 g/mol. Its IUPAC name is (1S,12R)-2,11-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione.

Molecular Properties

Compound Name(1S,12R)-2,11-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione
PubChem CID677311
Molecular FormulaC13H10N2O2
Molecular Weight226.23 g/mol
Exact Mass226.07
IUPAC Name(1S,12R)-2,11-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione
SMILESO=c1c2ccccc2c(=O)n2n1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C13H10N2O2/c16-12-10-3-1-2-4-11(10)13(17)15-9-6-5-8(7-9)14(12)15/h1-6,8-9H,7H2/t8-,9+
InChIKeyJGOODLYRAYGMBT-DTORHVGOSA-N
XLogP1.22
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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3-[(1S,4S)-4-methylcyclohex-2-en-1-yl]-2H-phthalazine-1,4-dione
CID 102450591
carbanide;chloropalladium(1+);(3S)-2-[2-[(3S)-1,3-dimethyl-5,10-dioxo-2,3-dihydro-1H-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-ium-2-yl]phenyl]-1,3-dimethyl-2,3-dihydro-1H-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-ium-5,10-dione
CID 58665305
1-phenylspiro[1,2-dihydropyrazolo[1,2-b]phthalazine-3,1'-cyclopropane]-5,10-dione
CID 569131
6-cyclododecylbenzo[d][2]benzazepine-5,7-dione
CID 4990028
carbanide;(3S)-2-[2-[(3S)-5,10-dioxo-1,3-diphenyl-2,3-dihydro-1H-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-ium-2-yl]phenyl]-1,3-diphenyl-2,3-dihydro-1H-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-ium-5,10-dione;platinum(2+)
CID 58665332
cycloocta-1,5-diene;(1S,3S)-2-[2-[(1S,3S)-1,3-dimethyl-5,10-dioxo-2,3-dihydro-1H-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-ium-2-yl]phenyl]-1,3-dimethyl-2,3-dihydro-1H-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-ium-5,10-dione;rhodium(2+)
CID 160873365
2-phenyl-2-azabicyclo[2.2.1]hept-5-en-3-one
CID 15856390
dichloroplatinum;bis((1S,3S)-1,2,3-triphenyl-2,3-dihydro-1H-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-ium-5,10-dione)
CID 59695537
carbanide;chlororhodium(2+);(1S,3S)-1,2,3-triphenyl-2,3-dihydro-1H-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-ium-5,10-dione
CID 59695548
3-(2-iodophenyl)-2H-phthalazine-1,4-dione
CID 632478

Frequently Asked Questions

What is the IUPAC name of (1S,12R)-2,11-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione?
The IUPAC name of (1S,12R)-2,11-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione (CID 677311) is (1S,12R)-2,11-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione.
What is the SMILES notation for (1S,12R)-2,11-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione?
The canonical SMILES for (1S,12R)-2,11-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione is O=c1c2ccccc2c(=O)n2n1[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1S,12R)-2,11-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione?
The InChIKey is JGOODLYRAYGMBT-DTORHVGOSA-N. The full InChI is InChI=1S/C13H10N2O2/c16-12-10-3-1-2-4-11(10)13(17)15-9-6-5-8(7-9)14(12)15/h1-6,8-9H,7H2/t8-,9+.
What are the key properties of (1S,12R)-2,11-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione?
(1S,12R)-2,11-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione has a molecular weight of 226.23 g/mol, XLogP of 1.22, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12R)-2,11-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione is sourced from PubChem (CID 677311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).