4-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)benzonitrile

C21H18N2O2 — CID 90696080

IUPAC4-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)benzonitrile
SMILESN#Cc1ccc(-n2c(O)c3c(c2O)C2CC3C3C4C=CC(C4)C23)cc1
InChIInChI=1S/C21H18N2O2/c22-9-10-1-5-13(6-2-10)23-20(24)18-14-8-15(19(18)21(23)25)17-12-4-3-11(7-12)16(14)17/h1-6,11-12,14-17,24-25H,7-8H2
InChIKeyXMIXFGMZDOQQGT-UHFFFAOYSA-N
MW330.39 g/mol
LogP3.78
Rot. Bonds1

About 4-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)benzonitrile

4-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)benzonitrile (PubChem CID 90696080) has the molecular formula C21H18N2O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 4-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)benzonitrile.

Molecular Properties

Compound Name4-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)benzonitrile
PubChem CID90696080
Molecular FormulaC21H18N2O2
Molecular Weight330.39 g/mol
Exact Mass330.14
IUPAC Name4-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)benzonitrile
SMILESN#Cc1ccc(-n2c(O)c3c(c2O)C2CC3C3C4C=CC(C4)C23)cc1
InChIInChI=1S/C21H18N2O2/c22-9-10-1-5-13(6-2-10)23-20(24)18-14-8-15(19(18)21(23)25)17-12-4-3-11(7-12)16(14)17/h1-6,11-12,14-17,24-25H,7-8H2
InChIKeyXMIXFGMZDOQQGT-UHFFFAOYSA-N
XLogP3.78
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)benzonitrile?
The IUPAC name of 4-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)benzonitrile (CID 90696080) is 4-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)benzonitrile.
What is the SMILES notation for 4-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)benzonitrile?
The canonical SMILES for 4-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)benzonitrile is N#Cc1ccc(-n2c(O)c3c(c2O)C2CC3C3C4C=CC(C4)C23)cc1.
What is the InChIKey of 4-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)benzonitrile?
The InChIKey is XMIXFGMZDOQQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2/c22-9-10-1-5-13(6-2-10)23-20(24)18-14-8-15(19(18)21(23)25)17-12-4-3-11(7-12)16(14)17/h1-6,11-12,14-17,24-25H,7-8H2.
What are the key properties of 4-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)benzonitrile?
4-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)benzonitrile has a molecular weight of 330.39 g/mol, XLogP of 3.78, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)benzonitrile is sourced from PubChem (CID 90696080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).