1-(3,4-diaminonaphthalen-1-yl)ethanone

C12H12N2O — CID 154200913

IUPAC1-(3,4-diaminonaphthalen-1-yl)ethanone
SMILESCC(=O)c1cc(N)c(N)c2ccccc12
InChIInChI=1S/C12H12N2O/c1-7(15)10-6-11(13)12(14)9-5-3-2-4-8(9)10/h2-6H,13-14H2,1H3
InChIKeyLVIMOBLBORAMBE-UHFFFAOYSA-N
MW200.24 g/mol
LogP2.21
Rot. Bonds1

About 1-(3,4-diaminonaphthalen-1-yl)ethanone

1-(3,4-diaminonaphthalen-1-yl)ethanone (PubChem CID 154200913) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is 1-(3,4-diaminonaphthalen-1-yl)ethanone.

Molecular Properties

Compound Name1-(3,4-diaminonaphthalen-1-yl)ethanone
PubChem CID154200913
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name1-(3,4-diaminonaphthalen-1-yl)ethanone
SMILESCC(=O)c1cc(N)c(N)c2ccccc12
InChIInChI=1S/C12H12N2O/c1-7(15)10-6-11(13)12(14)9-5-3-2-4-8(9)10/h2-6H,13-14H2,1H3
InChIKeyLVIMOBLBORAMBE-UHFFFAOYSA-N
XLogP2.21
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-diaminonaphthalen-1-yl)acetamide
CID 121009554
1-(2,4,5-triaminophenyl)ethanone
CID 163413679
1-(2,3-diaminonaphthalen-1-yl)propan-2-one
CID 68769782
3-amino-4-hydroxynaphthalene-1-carboxylic acid
CID 45089646
1-(2-ethylbenzo[e][1]benzofuran-5-yl)ethanone
CID 138857520
1-(3,6,8-triacetylpyren-1-yl)ethanone
CID 102339183
1-(2-amino-3-hydroxyphenyl)ethanone;2-aminophenol
CID 174453955
1-(2-acetylphenyl)ethanone;methane
CID 158210616
1-(3-acetylnaphthalen-2-yl)ethanone
CID 13300196
1-amino-4-(1-amino-1-oxopropan-2-yl)oxynaphthalene-2-carboxylic acid
CID 80689283
1-[4-(diethylamino)-3-ethylnaphthalen-1-yl]ethanone
CID 15269387
1-(10-acetylanthracen-9-yl)ethanone
CID 12739255

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-diaminonaphthalen-1-yl)ethanone?
The IUPAC name of 1-(3,4-diaminonaphthalen-1-yl)ethanone (CID 154200913) is 1-(3,4-diaminonaphthalen-1-yl)ethanone.
What is the SMILES notation for 1-(3,4-diaminonaphthalen-1-yl)ethanone?
The canonical SMILES for 1-(3,4-diaminonaphthalen-1-yl)ethanone is CC(=O)c1cc(N)c(N)c2ccccc12.
What is the InChIKey of 1-(3,4-diaminonaphthalen-1-yl)ethanone?
The InChIKey is LVIMOBLBORAMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O/c1-7(15)10-6-11(13)12(14)9-5-3-2-4-8(9)10/h2-6H,13-14H2,1H3.
What are the key properties of 1-(3,4-diaminonaphthalen-1-yl)ethanone?
1-(3,4-diaminonaphthalen-1-yl)ethanone has a molecular weight of 200.24 g/mol, XLogP of 2.21, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-diaminonaphthalen-1-yl)ethanone is sourced from PubChem (CID 154200913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).