2,3,7,7,10a-pentamethyl-4,8-dioxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile

C18H21N3O2 — CID 76532929

IUPAC2,3,7,7,10a-pentamethyl-4,8-dioxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile
SMILESCc1nc2c(c(=O)n1C)CCC1C(C)(C)C(=O)C(C#N)=CC21C
InChIInChI=1S/C18H21N3O2/c1-10-20-14-12(16(23)21(10)5)6-7-13-17(2,3)15(22)11(9-19)8-18(13,14)4/h8,13H,6-7H2,1-5H3
InChIKeyCKZFMTFBRKGPLN-UHFFFAOYSA-N
MW311.39 g/mol
LogP1.97
Rot. Bonds

About 2,3,7,7,10a-pentamethyl-4,8-dioxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile

2,3,7,7,10a-pentamethyl-4,8-dioxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile (PubChem CID 76532929) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 2,3,7,7,10a-pentamethyl-4,8-dioxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name2,3,7,7,10a-pentamethyl-4,8-dioxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile
PubChem CID76532929
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Name2,3,7,7,10a-pentamethyl-4,8-dioxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile
SMILESCc1nc2c(c(=O)n1C)CCC1C(C)(C)C(=O)C(C#N)=CC21C
InChIInChI=1S/C18H21N3O2/c1-10-20-14-12(16(23)21(10)5)6-7-13-17(2,3)15(22)11(9-19)8-18(13,14)4/h8,13H,6-7H2,1-5H3
InChIKeyCKZFMTFBRKGPLN-UHFFFAOYSA-N
XLogP1.97
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,3,7,7,10a-pentamethyl-4,8-dioxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile?
The IUPAC name of 2,3,7,7,10a-pentamethyl-4,8-dioxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile (CID 76532929) is 2,3,7,7,10a-pentamethyl-4,8-dioxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for 2,3,7,7,10a-pentamethyl-4,8-dioxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for 2,3,7,7,10a-pentamethyl-4,8-dioxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile is Cc1nc2c(c(=O)n1C)CCC1C(C)(C)C(=O)C(C#N)=CC21C.
What is the InChIKey of 2,3,7,7,10a-pentamethyl-4,8-dioxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile?
The InChIKey is CKZFMTFBRKGPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-10-20-14-12(16(23)21(10)5)6-7-13-17(2,3)15(22)11(9-19)8-18(13,14)4/h8,13H,6-7H2,1-5H3.
What are the key properties of 2,3,7,7,10a-pentamethyl-4,8-dioxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile?
2,3,7,7,10a-pentamethyl-4,8-dioxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile has a molecular weight of 311.39 g/mol, XLogP of 1.97, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,7,7,10a-pentamethyl-4,8-dioxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 76532929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).