3,4-diiminonaphthalen-1-one

C10H8N2O — CID 57313844

IUPAC3,4-diiminonaphthalen-1-one
SMILES[H]/N=C1C(=N\[H])\CC(=O)c2ccccc2\1
InChIInChI=1S/C10H8N2O/c11-8-5-9(13)6-3-1-2-4-7(6)10(8)12/h1-4,11-12H,5H2/b11-8+,12-10-
InChIKeyLXFOVARHWJSBLX-GWPDKMJPSA-N
MW172.19 g/mol
LogP1.66
Rot. Bonds

About 3,4-diiminonaphthalen-1-one

3,4-diiminonaphthalen-1-one (PubChem CID 57313844) has the molecular formula C10H8N2O and a molecular weight of 172.19 g/mol. Its IUPAC name is 3,4-diiminonaphthalen-1-one.

Molecular Properties

Compound Name3,4-diiminonaphthalen-1-one
PubChem CID57313844
Molecular FormulaC10H8N2O
Molecular Weight172.19 g/mol
Exact Mass172.06
IUPAC Name3,4-diiminonaphthalen-1-one
SMILES[H]/N=C1C(=N\[H])\CC(=O)c2ccccc2\1
InChIInChI=1S/C10H8N2O/c11-8-5-9(13)6-3-1-2-4-7(6)10(8)12/h1-4,11-12H,5H2/b11-8+,12-10-
InChIKeyLXFOVARHWJSBLX-GWPDKMJPSA-N
XLogP1.66
TPSA64.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.19
LogP ≤ 51.66
H-Bond Donors ≤ 52
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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Related Compounds

3-imino-1H-inden-2-one
CID 142098046
tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaene-2,11-dione
CID 163817575
8-iminoquinoline-5,6-dione
CID 90904484
cobalt;bis(naphthalene-1,2,4-trione)
CID 70554472
anthracene-9,10-diimine
CID 22601866
bis(ethane-1,2-diamine);phenanthrene-9,10-diimine;rhodium(3+);tribromide;trihydrate
CID 139053357
3,4-dihydroxy-2H-naphthalen-1-one
CID 167681801
benzo[b][1]benzothiocine-10,12-dione
CID 13450297
ethane;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-one
CID 91187219
3-imino-4H-isoquinolin-1-one
CID 152765560
(3E)-3-hydroxyiminoinden-1-one
CID 6418558
1-nitrosoquinoline-2,4-dione
CID 173421671

Frequently Asked Questions

What is the IUPAC name of 3,4-diiminonaphthalen-1-one?
The IUPAC name of 3,4-diiminonaphthalen-1-one (CID 57313844) is 3,4-diiminonaphthalen-1-one.
What is the SMILES notation for 3,4-diiminonaphthalen-1-one?
The canonical SMILES for 3,4-diiminonaphthalen-1-one is [H]/N=C1C(=N\[H])\CC(=O)c2ccccc2\1.
What is the InChIKey of 3,4-diiminonaphthalen-1-one?
The InChIKey is LXFOVARHWJSBLX-GWPDKMJPSA-N. The full InChI is InChI=1S/C10H8N2O/c11-8-5-9(13)6-3-1-2-4-7(6)10(8)12/h1-4,11-12H,5H2/b11-8+,12-10-.
What are the key properties of 3,4-diiminonaphthalen-1-one?
3,4-diiminonaphthalen-1-one has a molecular weight of 172.19 g/mol, XLogP of 1.66, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diiminonaphthalen-1-one is sourced from PubChem (CID 57313844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).