10-oxo-2-oxa-20-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaene-12,12-dicarbonitrile

C20H9N3O2 — CID 54591649

IUPAC10-oxo-2-oxa-20-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaene-12,12-dicarbonitrile
SMILESN#CC1(C#N)C2=C(Oc3[nH]c4ccccc4c31)c1ccccc1C2=O
InChIInChI=1S/C20H9N3O2/c21-9-20(10-22)15-13-7-3-4-8-14(13)23-19(15)25-18-12-6-2-1-5-11(12)17(24)16(18)20/h1-8,23H
InChIKeyGMKKDPZLACKIRP-UHFFFAOYSA-N
MW323.31 g/mol
LogP3.45
Rot. Bonds

About 10-oxo-2-oxa-20-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaene-12,12-dicarbonitrile

10-oxo-2-oxa-20-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaene-12,12-dicarbonitrile (PubChem CID 54591649) has the molecular formula C20H9N3O2 and a molecular weight of 323.31 g/mol. Its IUPAC name is 10-oxo-2-oxa-20-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaene-12,12-dicarbonitrile.

Molecular Properties

Compound Name10-oxo-2-oxa-20-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaene-12,12-dicarbonitrile
PubChem CID54591649
Molecular FormulaC20H9N3O2
Molecular Weight323.31 g/mol
Exact Mass323.07
IUPAC Name10-oxo-2-oxa-20-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaene-12,12-dicarbonitrile
SMILESN#CC1(C#N)C2=C(Oc3[nH]c4ccccc4c31)c1ccccc1C2=O
InChIInChI=1S/C20H9N3O2/c21-9-20(10-22)15-13-7-3-4-8-14(13)23-19(15)25-18-12-6-2-1-5-11(12)17(24)16(18)20/h1-8,23H
InChIKeyGMKKDPZLACKIRP-UHFFFAOYSA-N
XLogP3.45
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 10-oxo-2-oxa-20-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaene-12,12-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-oxo-2-oxa-20-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaene-12,12-dicarbonitrile?
The IUPAC name of 10-oxo-2-oxa-20-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaene-12,12-dicarbonitrile (CID 54591649) is 10-oxo-2-oxa-20-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaene-12,12-dicarbonitrile.
What is the SMILES notation for 10-oxo-2-oxa-20-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaene-12,12-dicarbonitrile?
The canonical SMILES for 10-oxo-2-oxa-20-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaene-12,12-dicarbonitrile is N#CC1(C#N)C2=C(Oc3[nH]c4ccccc4c31)c1ccccc1C2=O.
What is the InChIKey of 10-oxo-2-oxa-20-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaene-12,12-dicarbonitrile?
The InChIKey is GMKKDPZLACKIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H9N3O2/c21-9-20(10-22)15-13-7-3-4-8-14(13)23-19(15)25-18-12-6-2-1-5-11(12)17(24)16(18)20/h1-8,23H.
What are the key properties of 10-oxo-2-oxa-20-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaene-12,12-dicarbonitrile?
10-oxo-2-oxa-20-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaene-12,12-dicarbonitrile has a molecular weight of 323.31 g/mol, XLogP of 3.45, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-oxo-2-oxa-20-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaene-12,12-dicarbonitrile is sourced from PubChem (CID 54591649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).