5-(1H-pyrrol-2-yl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one

C14H12N4O — CID 70009392

IUPAC5-(1H-pyrrol-2-yl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one
SMILESO=C1C=CC2=CN=C(c3ccc[nH]3)N3CCC(=C23)N1
InChIInChI=1S/C14H12N4O/c19-12-4-3-9-8-16-14(11-2-1-6-15-11)18-7-5-10(17-12)13(9)18/h1-4,6,8,15H,5,7H2,(H,17,19)
InChIKeyCLBCIPATHOMTJU-UHFFFAOYSA-N
MW252.28 g/mol
LogP1.26
Rot. Bonds1

About 5-(1H-pyrrol-2-yl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one

5-(1H-pyrrol-2-yl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one (PubChem CID 70009392) has the molecular formula C14H12N4O and a molecular weight of 252.28 g/mol. Its IUPAC name is 5-(1H-pyrrol-2-yl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one.

Molecular Properties

Compound Name5-(1H-pyrrol-2-yl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one
PubChem CID70009392
Molecular FormulaC14H12N4O
Molecular Weight252.28 g/mol
Exact Mass252.10
IUPAC Name5-(1H-pyrrol-2-yl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one
SMILESO=C1C=CC2=CN=C(c3ccc[nH]3)N3CCC(=C23)N1
InChIInChI=1S/C14H12N4O/c19-12-4-3-9-8-16-14(11-2-1-6-15-11)18-7-5-10(17-12)13(9)18/h1-4,6,8,15H,5,7H2,(H,17,19)
InChIKeyCLBCIPATHOMTJU-UHFFFAOYSA-N
XLogP1.26
TPSA60.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(1H-pyrrol-2-yl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one?
The IUPAC name of 5-(1H-pyrrol-2-yl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one (CID 70009392) is 5-(1H-pyrrol-2-yl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one.
What is the SMILES notation for 5-(1H-pyrrol-2-yl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one?
The canonical SMILES for 5-(1H-pyrrol-2-yl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one is O=C1C=CC2=CN=C(c3ccc[nH]3)N3CCC(=C23)N1.
What is the InChIKey of 5-(1H-pyrrol-2-yl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one?
The InChIKey is CLBCIPATHOMTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O/c19-12-4-3-9-8-16-14(11-2-1-6-15-11)18-7-5-10(17-12)13(9)18/h1-4,6,8,15H,5,7H2,(H,17,19).
What are the key properties of 5-(1H-pyrrol-2-yl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one?
5-(1H-pyrrol-2-yl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one has a molecular weight of 252.28 g/mol, XLogP of 1.26, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-pyrrol-2-yl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one is sourced from PubChem (CID 70009392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).