6-methyl-9,10-dioxoanthracene-1-carbonitrile

C16H9NO2 — CID 170189874

IUPAC6-methyl-9,10-dioxoanthracene-1-carbonitrile
SMILESCc1ccc2c(c1)C(=O)c1cccc(C#N)c1C2=O
InChIInChI=1S/C16H9NO2/c1-9-5-6-11-13(7-9)15(18)12-4-2-3-10(8-17)14(12)16(11)19/h2-7H,1H3
InChIKeyUIWUXJKHXJRPON-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.64
Rot. Bonds

About 6-methyl-9,10-dioxoanthracene-1-carbonitrile

6-methyl-9,10-dioxoanthracene-1-carbonitrile (PubChem CID 170189874) has the molecular formula C16H9NO2 and a molecular weight of 247.25 g/mol. Its IUPAC name is 6-methyl-9,10-dioxoanthracene-1-carbonitrile.

Molecular Properties

Compound Name6-methyl-9,10-dioxoanthracene-1-carbonitrile
PubChem CID170189874
Molecular FormulaC16H9NO2
Molecular Weight247.25 g/mol
Exact Mass247.06
IUPAC Name6-methyl-9,10-dioxoanthracene-1-carbonitrile
SMILESCc1ccc2c(c1)C(=O)c1cccc(C#N)c1C2=O
InChIInChI=1S/C16H9NO2/c1-9-5-6-11-13(7-9)15(18)12-4-2-3-10(8-17)14(12)16(11)19/h2-7H,1H3
InChIKeyUIWUXJKHXJRPON-UHFFFAOYSA-N
XLogP2.64
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-9,10-dioxoanthracene-1-carbonitrile?
The IUPAC name of 6-methyl-9,10-dioxoanthracene-1-carbonitrile (CID 170189874) is 6-methyl-9,10-dioxoanthracene-1-carbonitrile.
What is the SMILES notation for 6-methyl-9,10-dioxoanthracene-1-carbonitrile?
The canonical SMILES for 6-methyl-9,10-dioxoanthracene-1-carbonitrile is Cc1ccc2c(c1)C(=O)c1cccc(C#N)c1C2=O.
What is the InChIKey of 6-methyl-9,10-dioxoanthracene-1-carbonitrile?
The InChIKey is UIWUXJKHXJRPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9NO2/c1-9-5-6-11-13(7-9)15(18)12-4-2-3-10(8-17)14(12)16(11)19/h2-7H,1H3.
What are the key properties of 6-methyl-9,10-dioxoanthracene-1-carbonitrile?
6-methyl-9,10-dioxoanthracene-1-carbonitrile has a molecular weight of 247.25 g/mol, XLogP of 2.64, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-9,10-dioxoanthracene-1-carbonitrile is sourced from PubChem (CID 170189874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).