(4aR,8aS)-2-methyl-5,8-dioxo-1,4-dihydronaphthalene-4a,8a-dicarbonitrile

C13H10N2O2 — CID 56933866

IUPAC(4aR,8aS)-2-methyl-5,8-dioxo-1,4-dihydronaphthalene-4a,8a-dicarbonitrile
SMILESCC1=CC[C@@]2(C#N)C(=O)C=CC(=O)[C@@]2(C#N)C1
InChIInChI=1S/C13H10N2O2/c1-9-4-5-12(7-14)10(16)2-3-11(17)13(12,6-9)8-15/h2-4H,5-6H2,1H3/t12-,13+/m1/s1
InChIKeyOHTXOBOJKVJCQN-OLZOCXBDSA-N
MW226.23 g/mol
LogP1.45
Rot. Bonds

About (4aR,8aS)-2-methyl-5,8-dioxo-1,4-dihydronaphthalene-4a,8a-dicarbonitrile

(4aR,8aS)-2-methyl-5,8-dioxo-1,4-dihydronaphthalene-4a,8a-dicarbonitrile (PubChem CID 56933866) has the molecular formula C13H10N2O2 and a molecular weight of 226.23 g/mol. Its IUPAC name is (4aR,8aS)-2-methyl-5,8-dioxo-1,4-dihydronaphthalene-4a,8a-dicarbonitrile.

Molecular Properties

Compound Name(4aR,8aS)-2-methyl-5,8-dioxo-1,4-dihydronaphthalene-4a,8a-dicarbonitrile
PubChem CID56933866
Molecular FormulaC13H10N2O2
Molecular Weight226.23 g/mol
Exact Mass226.07
IUPAC Name(4aR,8aS)-2-methyl-5,8-dioxo-1,4-dihydronaphthalene-4a,8a-dicarbonitrile
SMILESCC1=CC[C@@]2(C#N)C(=O)C=CC(=O)[C@@]2(C#N)C1
InChIInChI=1S/C13H10N2O2/c1-9-4-5-12(7-14)10(16)2-3-11(17)13(12,6-9)8-15/h2-4H,5-6H2,1H3/t12-,13+/m1/s1
InChIKeyOHTXOBOJKVJCQN-OLZOCXBDSA-N
XLogP1.45
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-2-methyl-5,8-dioxo-1,4-dihydronaphthalene-4a,8a-dicarbonitrile?
The IUPAC name of (4aR,8aS)-2-methyl-5,8-dioxo-1,4-dihydronaphthalene-4a,8a-dicarbonitrile (CID 56933866) is (4aR,8aS)-2-methyl-5,8-dioxo-1,4-dihydronaphthalene-4a,8a-dicarbonitrile.
What is the SMILES notation for (4aR,8aS)-2-methyl-5,8-dioxo-1,4-dihydronaphthalene-4a,8a-dicarbonitrile?
The canonical SMILES for (4aR,8aS)-2-methyl-5,8-dioxo-1,4-dihydronaphthalene-4a,8a-dicarbonitrile is CC1=CC[C@@]2(C#N)C(=O)C=CC(=O)[C@@]2(C#N)C1.
What is the InChIKey of (4aR,8aS)-2-methyl-5,8-dioxo-1,4-dihydronaphthalene-4a,8a-dicarbonitrile?
The InChIKey is OHTXOBOJKVJCQN-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H10N2O2/c1-9-4-5-12(7-14)10(16)2-3-11(17)13(12,6-9)8-15/h2-4H,5-6H2,1H3/t12-,13+/m1/s1.
What are the key properties of (4aR,8aS)-2-methyl-5,8-dioxo-1,4-dihydronaphthalene-4a,8a-dicarbonitrile?
(4aR,8aS)-2-methyl-5,8-dioxo-1,4-dihydronaphthalene-4a,8a-dicarbonitrile has a molecular weight of 226.23 g/mol, XLogP of 1.45, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-2-methyl-5,8-dioxo-1,4-dihydronaphthalene-4a,8a-dicarbonitrile is sourced from PubChem (CID 56933866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).