2-Amino-3-methylnaphthalene-1,4-dione

C11H9NO2 — CID 12251093

IUPAC2-amino-3-methylnaphthalene-1,4-dione
SMILESCC1=C(C(=O)C2=CC=CC=C2C1=O)N
InChIInChI=1S/C11H9NO2/c1-6-9(12)11(14)8-5-3-2-4-7(8)10(6)13/h2-5H,12H2,1H3
InChIKeyMRYHMFJDZYADEB-UHFFFAOYSA-N
MW187.19 g/mol
LogP1.60
Rot. Bonds

About 2-Amino-3-methylnaphthalene-1,4-dione

2-Amino-3-methylnaphthalene-1,4-dione (PubChem CID 12251093) has the molecular formula C11H9NO2 and a molecular weight of 187.19 g/mol. Its IUPAC name is 2-amino-3-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-Amino-3-methylnaphthalene-1,4-dione
PubChem CID12251093
Molecular FormulaC11H9NO2
Molecular Weight187.19 g/mol
Exact Mass187.06
IUPAC Name2-amino-3-methylnaphthalene-1,4-dione
SMILESCC1=C(C(=O)C2=CC=CC=C2C1=O)N
InChIInChI=1S/C11H9NO2/c1-6-9(12)11(14)8-5-3-2-4-7(8)10(6)13/h2-5H,12H2,1H3
InChIKeyMRYHMFJDZYADEB-UHFFFAOYSA-N
XLogP1.60
TPSA60.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity330

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 51.60
H-Bond Donors ≤ 51
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 2-Amino-3-methylnaphthalene-1,4-dione?
The IUPAC name of 2-Amino-3-methylnaphthalene-1,4-dione (CID 12251093) is 2-amino-3-methylnaphthalene-1,4-dione.
What is the SMILES notation for 2-Amino-3-methylnaphthalene-1,4-dione?
The canonical SMILES for 2-Amino-3-methylnaphthalene-1,4-dione is CC1=C(C(=O)C2=CC=CC=C2C1=O)N.
What is the InChIKey of 2-Amino-3-methylnaphthalene-1,4-dione?
The InChIKey is MRYHMFJDZYADEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2/c1-6-9(12)11(14)8-5-3-2-4-7(8)10(6)13/h2-5H,12H2,1H3.
What are the key properties of 2-Amino-3-methylnaphthalene-1,4-dione?
2-Amino-3-methylnaphthalene-1,4-dione has a molecular weight of 187.19 g/mol, XLogP of 1.60, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-Amino-3-methylnaphthalene-1,4-dione is sourced from PubChem (CID 12251093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).