7,7,10a-trimethyl-8-oxo-2-(trifluoromethyl)-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile

C17H16F3N3O — CID 76532697

IUPAC7,7,10a-trimethyl-8-oxo-2-(trifluoromethyl)-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=CC2(C)c3nc(C(F)(F)F)ncc3CCC12
InChIInChI=1S/C17H16F3N3O/c1-15(2)11-5-4-9-8-22-14(17(18,19)20)23-12(9)16(11,3)6-10(7-21)13(15)24/h6,8,11H,4-5H2,1-3H3
InChIKeyMMEGIHMTGOMJLI-UHFFFAOYSA-N
MW335.33 g/mol
LogP3.37
Rot. Bonds

About 7,7,10a-trimethyl-8-oxo-2-(trifluoromethyl)-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile

7,7,10a-trimethyl-8-oxo-2-(trifluoromethyl)-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile (PubChem CID 76532697) has the molecular formula C17H16F3N3O and a molecular weight of 335.33 g/mol. Its IUPAC name is 7,7,10a-trimethyl-8-oxo-2-(trifluoromethyl)-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name7,7,10a-trimethyl-8-oxo-2-(trifluoromethyl)-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile
PubChem CID76532697
Molecular FormulaC17H16F3N3O
Molecular Weight335.33 g/mol
Exact Mass335.12
IUPAC Name7,7,10a-trimethyl-8-oxo-2-(trifluoromethyl)-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=CC2(C)c3nc(C(F)(F)F)ncc3CCC12
InChIInChI=1S/C17H16F3N3O/c1-15(2)11-5-4-9-8-22-14(17(18,19)20)23-12(9)16(11,3)6-10(7-21)13(15)24/h6,8,11H,4-5H2,1-3H3
InChIKeyMMEGIHMTGOMJLI-UHFFFAOYSA-N
XLogP3.37
TPSA66.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(6aR,10aS)-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile
CID 67990382
7,7,10a-trimethyl-8-oxo-2-pyridin-4-yl-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile
CID 77393229
2-(2-chlorophenyl)-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile
CID 77393232
(5aR,9aS)-2,6,6,9a-tetramethyl-3-(4-methylphenyl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
CID 67990399
(5aR,9aS)-6,6,9a-trimethyl-7-oxo-2,3-diphenyl-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
CID 57387200
(4aR,8aS)-4,4,8a-trimethyl-3,7-dioxo-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile
CID 138635101
2,6,6,9a-tetramethyl-3-naphthalen-2-yl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
CID 76533920
(4aR,8aR,10aS)-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile
CID 54580982
2,6,6,9a-tetramethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
CID 77393160
(4aR,8aR)-5,5,8a-trimethyl-1,6-dioxo-2-propan-2-yl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile
CID 135187804
4b,8,8-trimethyl-3,7-dioxo-10a-sulfanyl-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile
CID 88883489
8-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-quinazoline-8-carboxylic acid
CID 115048581

Frequently Asked Questions

What is the IUPAC name of 7,7,10a-trimethyl-8-oxo-2-(trifluoromethyl)-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile?
The IUPAC name of 7,7,10a-trimethyl-8-oxo-2-(trifluoromethyl)-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile (CID 76532697) is 7,7,10a-trimethyl-8-oxo-2-(trifluoromethyl)-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for 7,7,10a-trimethyl-8-oxo-2-(trifluoromethyl)-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for 7,7,10a-trimethyl-8-oxo-2-(trifluoromethyl)-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile is CC1(C)C(=O)C(C#N)=CC2(C)c3nc(C(F)(F)F)ncc3CCC12.
What is the InChIKey of 7,7,10a-trimethyl-8-oxo-2-(trifluoromethyl)-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile?
The InChIKey is MMEGIHMTGOMJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O/c1-15(2)11-5-4-9-8-22-14(17(18,19)20)23-12(9)16(11,3)6-10(7-21)13(15)24/h6,8,11H,4-5H2,1-3H3.
What are the key properties of 7,7,10a-trimethyl-8-oxo-2-(trifluoromethyl)-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile?
7,7,10a-trimethyl-8-oxo-2-(trifluoromethyl)-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile has a molecular weight of 335.33 g/mol, XLogP of 3.37, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,10a-trimethyl-8-oxo-2-(trifluoromethyl)-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 76532697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).