3-amino-4-[amino(methyl)amino]-3,4-dihydronaphthalene-1,2-dione

C11H13N3O2 — CID 145163432

IUPAC3-amino-4-[amino(methyl)amino]-3,4-dihydronaphthalene-1,2-dione
SMILESCN(N)C1c2ccccc2C(=O)C(=O)C1N
InChIInChI=1S/C11H13N3O2/c1-14(13)9-6-4-2-3-5-7(6)10(15)11(16)8(9)12/h2-5,8-9H,12-13H2,1H3
InChIKeyWUXDUYGRPXKRAF-UHFFFAOYSA-N
MW219.24 g/mol
LogP-0.37
Rot. Bonds1

About 3-amino-4-[amino(methyl)amino]-3,4-dihydronaphthalene-1,2-dione

3-amino-4-[amino(methyl)amino]-3,4-dihydronaphthalene-1,2-dione (PubChem CID 145163432) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-amino-4-[amino(methyl)amino]-3,4-dihydronaphthalene-1,2-dione.

Molecular Properties

Compound Name3-amino-4-[amino(methyl)amino]-3,4-dihydronaphthalene-1,2-dione
PubChem CID145163432
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name3-amino-4-[amino(methyl)amino]-3,4-dihydronaphthalene-1,2-dione
SMILESCN(N)C1c2ccccc2C(=O)C(=O)C1N
InChIInChI=1S/C11H13N3O2/c1-14(13)9-6-4-2-3-5-7(6)10(15)11(16)8(9)12/h2-5,8-9H,12-13H2,1H3
InChIKeyWUXDUYGRPXKRAF-UHFFFAOYSA-N
XLogP-0.37
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,4-dimethyl-3,4-dihydronaphthalene-1,2-dione
CID 123539501
2a,8b-dihydro-2H-cyclobuta[a]naphthalene-1,3,4-trione
CID 102478924
2-(dimethylaminomethylidene)-3-phenyl-3H-inden-1-one
CID 4586381
(2S,3aS,9bR)-2,3,3-trimethyl-3a,9b-dihydro-2H-benzo[g][1]benzofuran-4,5-dione
CID 163048127
2-[4-(dimethylamino)phenyl]indene-1,3-dione
CID 622184
(2Z,3S)-3-(2-methylphenyl)-2-[(1S)-1-(2-methylphenyl)-3-oxo-1H-inden-2-ylidene]-3H-inden-1-one
CID 11797380
bicyclo[4.2.0]octa-1,3,5-trien-7-amine;pyrrole-2,5-dione
CID 159649198
2-amino-2H-acenaphthylen-1-one
CID 603051
(3S)-3-amino-3H-2-benzofuran-1-one
CID 163831945
8-phenylbicyclo[4.2.0]octa-1,3,5-trien-7-one
CID 14617627
(3R)-3-(3,5-dimethylphenyl)-2-[(1S)-1-(3,5-dimethylphenyl)-3-oxo-1H-inden-2-ylidene]-3H-inden-1-one
CID 91563450
9H-fluoren-9-yl N-amino-N-methylcarbamate
CID 100991208

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[amino(methyl)amino]-3,4-dihydronaphthalene-1,2-dione?
The IUPAC name of 3-amino-4-[amino(methyl)amino]-3,4-dihydronaphthalene-1,2-dione (CID 145163432) is 3-amino-4-[amino(methyl)amino]-3,4-dihydronaphthalene-1,2-dione.
What is the SMILES notation for 3-amino-4-[amino(methyl)amino]-3,4-dihydronaphthalene-1,2-dione?
The canonical SMILES for 3-amino-4-[amino(methyl)amino]-3,4-dihydronaphthalene-1,2-dione is CN(N)C1c2ccccc2C(=O)C(=O)C1N.
What is the InChIKey of 3-amino-4-[amino(methyl)amino]-3,4-dihydronaphthalene-1,2-dione?
The InChIKey is WUXDUYGRPXKRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-14(13)9-6-4-2-3-5-7(6)10(15)11(16)8(9)12/h2-5,8-9H,12-13H2,1H3.
What are the key properties of 3-amino-4-[amino(methyl)amino]-3,4-dihydronaphthalene-1,2-dione?
3-amino-4-[amino(methyl)amino]-3,4-dihydronaphthalene-1,2-dione has a molecular weight of 219.24 g/mol, XLogP of -0.37, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[amino(methyl)amino]-3,4-dihydronaphthalene-1,2-dione is sourced from PubChem (CID 145163432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).