11-hex-3-ynyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione

C14H12N4O2 — CID 59507124

IUPAC11-hex-3-ynyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
SMILESCCC#CCCN1C(=O)c2cnc3[nH]ncc3c2C1=O
InChIInChI=1S/C14H12N4O2/c1-2-3-4-5-6-18-13(19)10-7-15-12-9(8-16-17-12)11(10)14(18)20/h7-8H,2,5-6H2,1H3,(H,15,16,17)
InChIKeyFKEUMVKQCFXXER-UHFFFAOYSA-N
MW268.28 g/mol
LogP1.36
Rot. Bonds2

About 11-hex-3-ynyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione

11-hex-3-ynyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione (PubChem CID 59507124) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 11-hex-3-ynyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione.

Molecular Properties

Compound Name11-hex-3-ynyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
PubChem CID59507124
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name11-hex-3-ynyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
SMILESCCC#CCCN1C(=O)c2cnc3[nH]ncc3c2C1=O
InChIInChI=1S/C14H12N4O2/c1-2-3-4-5-6-18-13(19)10-7-15-12-9(8-16-17-12)11(10)14(18)20/h7-8H,2,5-6H2,1H3,(H,15,16,17)
InChIKeyFKEUMVKQCFXXER-UHFFFAOYSA-N
XLogP1.36
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-hex-3-ynyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
The IUPAC name of 11-hex-3-ynyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione (CID 59507124) is 11-hex-3-ynyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione.
What is the SMILES notation for 11-hex-3-ynyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
The canonical SMILES for 11-hex-3-ynyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione is CCC#CCCN1C(=O)c2cnc3[nH]ncc3c2C1=O.
What is the InChIKey of 11-hex-3-ynyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
The InChIKey is FKEUMVKQCFXXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c1-2-3-4-5-6-18-13(19)10-7-15-12-9(8-16-17-12)11(10)14(18)20/h7-8H,2,5-6H2,1H3,(H,15,16,17).
What are the key properties of 11-hex-3-ynyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
11-hex-3-ynyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione has a molecular weight of 268.28 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-hex-3-ynyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione is sourced from PubChem (CID 59507124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).