7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;phosphoric acid

C11H17N2O5P — CID 42641684

IUPAC7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;phosphoric acid
SMILESO=P(O)(O)O.O=c1cccc2n1CC1CNCC2C1
InChIInChI=1S/C11H14N2O.H3O4P/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11;1-5(2,3)4/h1-3,8-9,12H,4-7H2;(H3,1,2,3,4)
InChIKeyYJKSYDFPMJCIAW-UHFFFAOYSA-N
MW288.24 g/mol
LogP-0.37
Rot. Bonds

About 7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;phosphoric acid

7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;phosphoric acid (PubChem CID 42641684) has the molecular formula C11H17N2O5P and a molecular weight of 288.24 g/mol. Its IUPAC name is 7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;phosphoric acid.

Molecular Properties

Compound Name7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;phosphoric acid
PubChem CID42641684
Molecular FormulaC11H17N2O5P
Molecular Weight288.24 g/mol
Exact Mass288.09
IUPAC Name7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;phosphoric acid
SMILESO=P(O)(O)O.O=c1cccc2n1CC1CNCC2C1
InChIInChI=1S/C11H14N2O.H3O4P/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11;1-5(2,3)4/h1-3,8-9,12H,4-7H2;(H3,1,2,3,4)
InChIKeyYJKSYDFPMJCIAW-UHFFFAOYSA-N
XLogP-0.37
TPSA111.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.24
LogP ≤ 5-0.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 42641796
(1S,9S)-11-hydroxy-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163157728
(1R,9S)-3,5-ditritio-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 53321937
(1R,9R)-7,11-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
CID 102034066
11-methyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 3402072
(1R,9S)-11-(111C)methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 10655771
11-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171157233
(1S)-4-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 135017389
(1R,9S)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one bromide
CID 139062774
iodomethane;(1S,9R)-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 18477681
11-ethoxy-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162911611
2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid
CID 98202622

Frequently Asked Questions

What is the IUPAC name of 7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;phosphoric acid?
The IUPAC name of 7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;phosphoric acid (CID 42641684) is 7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;phosphoric acid.
What is the SMILES notation for 7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;phosphoric acid?
The canonical SMILES for 7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;phosphoric acid is O=P(O)(O)O.O=c1cccc2n1CC1CNCC2C1.
What is the InChIKey of 7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;phosphoric acid?
The InChIKey is YJKSYDFPMJCIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O.H3O4P/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11;1-5(2,3)4/h1-3,8-9,12H,4-7H2;(H3,1,2,3,4).
What are the key properties of 7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;phosphoric acid?
7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;phosphoric acid has a molecular weight of 288.24 g/mol, XLogP of -0.37, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;phosphoric acid is sourced from PubChem (CID 42641684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).