2-imino-6-methyl-6,6a-dihydrophenalene-1,3-dione

C14H11NO2 — CID 142174216

IUPAC2-imino-6-methyl-6,6a-dihydrophenalene-1,3-dione
SMILES[H]/N=C1\C(=O)C2=CC=CC3C2=C(C=CC3C)C1=O
InChIInChI=1S/C14H11NO2/c1-7-5-6-10-11-8(7)3-2-4-9(11)13(16)12(15)14(10)17/h2-8,15H,1H3/b15-12+
InChIKeyNDVUZSZYOBJHCA-NTCAYCPXSA-N
MW225.25 g/mol
LogP1.77
Rot. Bonds

About 2-imino-6-methyl-6,6a-dihydrophenalene-1,3-dione

2-imino-6-methyl-6,6a-dihydrophenalene-1,3-dione (PubChem CID 142174216) has the molecular formula C14H11NO2 and a molecular weight of 225.25 g/mol. Its IUPAC name is 2-imino-6-methyl-6,6a-dihydrophenalene-1,3-dione.

Molecular Properties

Compound Name2-imino-6-methyl-6,6a-dihydrophenalene-1,3-dione
PubChem CID142174216
Molecular FormulaC14H11NO2
Molecular Weight225.25 g/mol
Exact Mass225.08
IUPAC Name2-imino-6-methyl-6,6a-dihydrophenalene-1,3-dione
SMILES[H]/N=C1\C(=O)C2=CC=CC3C2=C(C=CC3C)C1=O
InChIInChI=1S/C14H11NO2/c1-7-5-6-10-11-8(7)3-2-4-9(11)13(16)12(15)14(10)17/h2-8,15H,1H3/b15-12+
InChIKeyNDVUZSZYOBJHCA-NTCAYCPXSA-N
XLogP1.77
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-imino-6-methyl-6,6a-dihydrophenalene-1,3-dione?
The IUPAC name of 2-imino-6-methyl-6,6a-dihydrophenalene-1,3-dione (CID 142174216) is 2-imino-6-methyl-6,6a-dihydrophenalene-1,3-dione.
What is the SMILES notation for 2-imino-6-methyl-6,6a-dihydrophenalene-1,3-dione?
The canonical SMILES for 2-imino-6-methyl-6,6a-dihydrophenalene-1,3-dione is [H]/N=C1\C(=O)C2=CC=CC3C2=C(C=CC3C)C1=O.
What is the InChIKey of 2-imino-6-methyl-6,6a-dihydrophenalene-1,3-dione?
The InChIKey is NDVUZSZYOBJHCA-NTCAYCPXSA-N. The full InChI is InChI=1S/C14H11NO2/c1-7-5-6-10-11-8(7)3-2-4-9(11)13(16)12(15)14(10)17/h2-8,15H,1H3/b15-12+.
What are the key properties of 2-imino-6-methyl-6,6a-dihydrophenalene-1,3-dione?
2-imino-6-methyl-6,6a-dihydrophenalene-1,3-dione has a molecular weight of 225.25 g/mol, XLogP of 1.77, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-6-methyl-6,6a-dihydrophenalene-1,3-dione is sourced from PubChem (CID 142174216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).