7-methyl-1-propan-2-ylphenanthrene-9,10-dione

C18H16O2 — CID 4658509

IUPAC7-methyl-1-propan-2-ylphenanthrene-9,10-dione
SMILESCc1ccc2c(c1)C(=O)C(=O)c1c-2cccc1C(C)C
InChIInChI=1S/C18H16O2/c1-10(2)12-5-4-6-14-13-8-7-11(3)9-15(13)17(19)18(20)16(12)14/h4-10H,1-3H3
InChIKeyPGEWIVZCSDIMCW-UHFFFAOYSA-N
MW264.32 g/mol
LogP4.16
Rot. Bonds1

About 7-methyl-1-propan-2-ylphenanthrene-9,10-dione

7-methyl-1-propan-2-ylphenanthrene-9,10-dione (PubChem CID 4658509) has the molecular formula C18H16O2 and a molecular weight of 264.32 g/mol. Its IUPAC name is 7-methyl-1-propan-2-ylphenanthrene-9,10-dione.

Molecular Properties

Compound Name7-methyl-1-propan-2-ylphenanthrene-9,10-dione
PubChem CID4658509
Molecular FormulaC18H16O2
Molecular Weight264.32 g/mol
Exact Mass264.12
IUPAC Name7-methyl-1-propan-2-ylphenanthrene-9,10-dione
SMILESCc1ccc2c(c1)C(=O)C(=O)c1c-2cccc1C(C)C
InChIInChI=1S/C18H16O2/c1-10(2)12-5-4-6-14-13-8-7-11(3)9-15(13)17(19)18(20)16(12)14/h4-10H,1-3H3
InChIKeyPGEWIVZCSDIMCW-UHFFFAOYSA-N
XLogP4.16
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-1-propan-2-ylphenanthrene-9,10-dione?
The IUPAC name of 7-methyl-1-propan-2-ylphenanthrene-9,10-dione (CID 4658509) is 7-methyl-1-propan-2-ylphenanthrene-9,10-dione.
What is the SMILES notation for 7-methyl-1-propan-2-ylphenanthrene-9,10-dione?
The canonical SMILES for 7-methyl-1-propan-2-ylphenanthrene-9,10-dione is Cc1ccc2c(c1)C(=O)C(=O)c1c-2cccc1C(C)C.
What is the InChIKey of 7-methyl-1-propan-2-ylphenanthrene-9,10-dione?
The InChIKey is PGEWIVZCSDIMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O2/c1-10(2)12-5-4-6-14-13-8-7-11(3)9-15(13)17(19)18(20)16(12)14/h4-10H,1-3H3.
What are the key properties of 7-methyl-1-propan-2-ylphenanthrene-9,10-dione?
7-methyl-1-propan-2-ylphenanthrene-9,10-dione has a molecular weight of 264.32 g/mol, XLogP of 4.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1-propan-2-ylphenanthrene-9,10-dione is sourced from PubChem (CID 4658509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).