2-[(dimethylamino)methyl]-3-methylbenzo[g][1]benzofuran-4,5-dione

C16H15NO3 — CID 90682674

IUPAC2-[(dimethylamino)methyl]-3-methylbenzo[g][1]benzofuran-4,5-dione
SMILESCc1c(CN(C)C)oc2c1C(=O)C(=O)c1ccccc1-2
InChIInChI=1S/C16H15NO3/c1-9-12(8-17(2)3)20-16-11-7-5-4-6-10(11)14(18)15(19)13(9)16/h4-7H,8H2,1-3H3
InChIKeyZGUWQHVJSIPONM-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.70
Rot. Bonds2

About 2-[(dimethylamino)methyl]-3-methylbenzo[g][1]benzofuran-4,5-dione

2-[(dimethylamino)methyl]-3-methylbenzo[g][1]benzofuran-4,5-dione (PubChem CID 90682674) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-3-methylbenzo[g][1]benzofuran-4,5-dione.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-3-methylbenzo[g][1]benzofuran-4,5-dione
PubChem CID90682674
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name2-[(dimethylamino)methyl]-3-methylbenzo[g][1]benzofuran-4,5-dione
SMILESCc1c(CN(C)C)oc2c1C(=O)C(=O)c1ccccc1-2
InChIInChI=1S/C16H15NO3/c1-9-12(8-17(2)3)20-16-11-7-5-4-6-10(11)14(18)15(19)13(9)16/h4-7H,8H2,1-3H3
InChIKeyZGUWQHVJSIPONM-UHFFFAOYSA-N
XLogP2.70
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

2-(bromomethyl)-3-methylbenzo[g][1]benzofuran-4,5-dione
CID 85470386
2-[(cyclohexylamino)methyl]-3-methylbenzo[g][1]benzofuran-4,5-dione
CID 90682682
1,6-dimethyl-2-[(N-methylanilino)methyl]naphtho[1,2-g][1]benzofuran-10,11-dione
CID 118052801
N,3-dimethyl-4,5-dioxobenzo[g][1]benzofuran-2-carboxamide
CID 175902717
phenanthrene-9,10-dione
CID 6763
2-[(1,6-dimethyl-10,11-dioxonaphtho[1,2-g][1]benzofuran-2-yl)methyl-methylamino]ethyl 2-(3,3-dimethylbutanoylamino)acetate
CID 118052813
anthracene-9,10-dione;propane
CID 162068050
CID 118898551
CID 118898551
6-[(dimethylamino)methyl]-3-methyl-2-phenylchromen-4-one
CID 27708
benzo[g][1]benzofuran-4,5-dione
CID 598522
7-methylbenzo[a]anthracene-5,6-dione
CID 176653825
anthracene-9,10-dione;methylsulfinylmethane
CID 158383413

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-3-methylbenzo[g][1]benzofuran-4,5-dione?
The IUPAC name of 2-[(dimethylamino)methyl]-3-methylbenzo[g][1]benzofuran-4,5-dione (CID 90682674) is 2-[(dimethylamino)methyl]-3-methylbenzo[g][1]benzofuran-4,5-dione.
What is the SMILES notation for 2-[(dimethylamino)methyl]-3-methylbenzo[g][1]benzofuran-4,5-dione?
The canonical SMILES for 2-[(dimethylamino)methyl]-3-methylbenzo[g][1]benzofuran-4,5-dione is Cc1c(CN(C)C)oc2c1C(=O)C(=O)c1ccccc1-2.
What is the InChIKey of 2-[(dimethylamino)methyl]-3-methylbenzo[g][1]benzofuran-4,5-dione?
The InChIKey is ZGUWQHVJSIPONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c1-9-12(8-17(2)3)20-16-11-7-5-4-6-10(11)14(18)15(19)13(9)16/h4-7H,8H2,1-3H3.
What are the key properties of 2-[(dimethylamino)methyl]-3-methylbenzo[g][1]benzofuran-4,5-dione?
2-[(dimethylamino)methyl]-3-methylbenzo[g][1]benzofuran-4,5-dione has a molecular weight of 269.30 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-3-methylbenzo[g][1]benzofuran-4,5-dione is sourced from PubChem (CID 90682674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).