4-(8,8-dimethyl-4,6,11-trioxo-1,5,7,9-tetrahydrochromeno[3,2-f]indazol-5-yl)benzonitrile

C23H17N3O4 — CID 118190708

IUPAC4-(8,8-dimethyl-4,6,11-trioxo-1,5,7,9-tetrahydrochromeno[3,2-f]indazol-5-yl)benzonitrile
SMILESCC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)c3cn[nH]c3C1=O)C2c1ccc(C#N)cc1
InChIInChI=1S/C23H17N3O4/c1-23(2)7-14(27)17-15(8-23)30-22-18(16(17)12-5-3-11(9-24)4-6-12)20(28)13-10-25-26-19(13)21(22)29/h3-6,10,16H,7-8H2,1-2H3,(H,25,26)
InChIKeySYDFTPDKBKFIFN-UHFFFAOYSA-N
MW399.41 g/mol
LogP3.37
Rot. Bonds1

About 4-(8,8-dimethyl-4,6,11-trioxo-1,5,7,9-tetrahydrochromeno[3,2-f]indazol-5-yl)benzonitrile

4-(8,8-dimethyl-4,6,11-trioxo-1,5,7,9-tetrahydrochromeno[3,2-f]indazol-5-yl)benzonitrile (PubChem CID 118190708) has the molecular formula C23H17N3O4 and a molecular weight of 399.41 g/mol. Its IUPAC name is 4-(8,8-dimethyl-4,6,11-trioxo-1,5,7,9-tetrahydrochromeno[3,2-f]indazol-5-yl)benzonitrile.

Molecular Properties

Compound Name4-(8,8-dimethyl-4,6,11-trioxo-1,5,7,9-tetrahydrochromeno[3,2-f]indazol-5-yl)benzonitrile
PubChem CID118190708
Molecular FormulaC23H17N3O4
Molecular Weight399.41 g/mol
Exact Mass399.12
IUPAC Name4-(8,8-dimethyl-4,6,11-trioxo-1,5,7,9-tetrahydrochromeno[3,2-f]indazol-5-yl)benzonitrile
SMILESCC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)c3cn[nH]c3C1=O)C2c1ccc(C#N)cc1
InChIInChI=1S/C23H17N3O4/c1-23(2)7-14(27)17-15(8-23)30-22-18(16(17)12-5-3-11(9-24)4-6-12)20(28)13-10-25-26-19(13)21(22)29/h3-6,10,16H,7-8H2,1-2H3,(H,25,26)
InChIKeySYDFTPDKBKFIFN-UHFFFAOYSA-N
XLogP3.37
TPSA112.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(8,8-dimethyl-4,6,11-trioxo-1,5,7,9-tetrahydrochromeno[3,2-f]indazol-5-yl)benzonitrile?
The IUPAC name of 4-(8,8-dimethyl-4,6,11-trioxo-1,5,7,9-tetrahydrochromeno[3,2-f]indazol-5-yl)benzonitrile (CID 118190708) is 4-(8,8-dimethyl-4,6,11-trioxo-1,5,7,9-tetrahydrochromeno[3,2-f]indazol-5-yl)benzonitrile.
What is the SMILES notation for 4-(8,8-dimethyl-4,6,11-trioxo-1,5,7,9-tetrahydrochromeno[3,2-f]indazol-5-yl)benzonitrile?
The canonical SMILES for 4-(8,8-dimethyl-4,6,11-trioxo-1,5,7,9-tetrahydrochromeno[3,2-f]indazol-5-yl)benzonitrile is CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)c3cn[nH]c3C1=O)C2c1ccc(C#N)cc1.
What is the InChIKey of 4-(8,8-dimethyl-4,6,11-trioxo-1,5,7,9-tetrahydrochromeno[3,2-f]indazol-5-yl)benzonitrile?
The InChIKey is SYDFTPDKBKFIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O4/c1-23(2)7-14(27)17-15(8-23)30-22-18(16(17)12-5-3-11(9-24)4-6-12)20(28)13-10-25-26-19(13)21(22)29/h3-6,10,16H,7-8H2,1-2H3,(H,25,26).
What are the key properties of 4-(8,8-dimethyl-4,6,11-trioxo-1,5,7,9-tetrahydrochromeno[3,2-f]indazol-5-yl)benzonitrile?
4-(8,8-dimethyl-4,6,11-trioxo-1,5,7,9-tetrahydrochromeno[3,2-f]indazol-5-yl)benzonitrile has a molecular weight of 399.41 g/mol, XLogP of 3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8,8-dimethyl-4,6,11-trioxo-1,5,7,9-tetrahydrochromeno[3,2-f]indazol-5-yl)benzonitrile is sourced from PubChem (CID 118190708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).