(4aR,8aS)-4,4,8a-trimethyl-3,7-dioxo-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile

C14H17NO2 — CID 138635101

IUPAC(4aR,8aS)-4,4,8a-trimethyl-3,7-dioxo-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@]2(C)CC(=O)CC[C@@H]12
InChIInChI=1S/C14H17NO2/c1-13(2)11-5-4-10(16)7-14(11,3)6-9(8-15)12(13)17/h6,11H,4-5,7H2,1-3H3/t11-,14+/m0/s1
InChIKeyVUNJDFMGSBIRFH-SMDDNHRTSA-N
MW231.29 g/mol
LogP2.42
Rot. Bonds

About (4aR,8aS)-4,4,8a-trimethyl-3,7-dioxo-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile

(4aR,8aS)-4,4,8a-trimethyl-3,7-dioxo-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile (PubChem CID 138635101) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is (4aR,8aS)-4,4,8a-trimethyl-3,7-dioxo-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile.

Molecular Properties

Compound Name(4aR,8aS)-4,4,8a-trimethyl-3,7-dioxo-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile
PubChem CID138635101
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name(4aR,8aS)-4,4,8a-trimethyl-3,7-dioxo-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@]2(C)CC(=O)CC[C@@H]12
InChIInChI=1S/C14H17NO2/c1-13(2)11-5-4-10(16)7-14(11,3)6-9(8-15)12(13)17/h6,11H,4-5,7H2,1-3H3/t11-,14+/m0/s1
InChIKeyVUNJDFMGSBIRFH-SMDDNHRTSA-N
XLogP2.42
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-4,4,8a-trimethyl-3,7-dioxo-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile?
The IUPAC name of (4aR,8aS)-4,4,8a-trimethyl-3,7-dioxo-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile (CID 138635101) is (4aR,8aS)-4,4,8a-trimethyl-3,7-dioxo-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile.
What is the SMILES notation for (4aR,8aS)-4,4,8a-trimethyl-3,7-dioxo-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile?
The canonical SMILES for (4aR,8aS)-4,4,8a-trimethyl-3,7-dioxo-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile is CC1(C)C(=O)C(C#N)=C[C@]2(C)CC(=O)CC[C@@H]12.
What is the InChIKey of (4aR,8aS)-4,4,8a-trimethyl-3,7-dioxo-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile?
The InChIKey is VUNJDFMGSBIRFH-SMDDNHRTSA-N. The full InChI is InChI=1S/C14H17NO2/c1-13(2)11-5-4-10(16)7-14(11,3)6-9(8-15)12(13)17/h6,11H,4-5,7H2,1-3H3/t11-,14+/m0/s1.
What are the key properties of (4aR,8aS)-4,4,8a-trimethyl-3,7-dioxo-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile?
(4aR,8aS)-4,4,8a-trimethyl-3,7-dioxo-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile has a molecular weight of 231.29 g/mol, XLogP of 2.42, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-4,4,8a-trimethyl-3,7-dioxo-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile is sourced from PubChem (CID 138635101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).