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

C16H17N3O — CID 67990382

IUPAC(6aR,10aS)-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@]2(C)c3ncncc3CC[C@@H]12
InChIInChI=1S/C16H17N3O/c1-15(2)12-5-4-10-8-18-9-19-13(10)16(12,3)6-11(7-17)14(15)20/h6,8-9,12H,4-5H2,1-3H3/t12-,16-/m0/s1
InChIKeyWPYAPEMOPCDZSU-LRDDRELGSA-N
MW267.33 g/mol
LogP2.36
Rot. Bonds

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

(6aR,10aS)-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile (PubChem CID 67990382) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is (6aR,10aS)-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aR,10aS)-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile
PubChem CID67990382
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name(6aR,10aS)-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@]2(C)c3ncncc3CC[C@@H]12
InChIInChI=1S/C16H17N3O/c1-15(2)12-5-4-10-8-18-9-19-13(10)16(12,3)6-11(7-17)14(15)20/h6,8-9,12H,4-5H2,1-3H3/t12-,16-/m0/s1
InChIKeyWPYAPEMOPCDZSU-LRDDRELGSA-N
XLogP2.36
TPSA66.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6aR,10aS)-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aR,10aS)-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile (CID 67990382) is (6aR,10aS)-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for (6aR,10aS)-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aR,10aS)-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile is CC1(C)C(=O)C(C#N)=C[C@]2(C)c3ncncc3CC[C@@H]12.
What is the InChIKey of (6aR,10aS)-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile?
The InChIKey is WPYAPEMOPCDZSU-LRDDRELGSA-N. The full InChI is InChI=1S/C16H17N3O/c1-15(2)12-5-4-10-8-18-9-19-13(10)16(12,3)6-11(7-17)14(15)20/h6,8-9,12H,4-5H2,1-3H3/t12-,16-/m0/s1.
What are the key properties of (6aR,10aS)-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile?
(6aR,10aS)-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile has a molecular weight of 267.33 g/mol, XLogP of 2.36, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aS)-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 67990382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).