4,7-diamino-3,4-dihydro-2H-naphthalen-1-one

C10H12N2O — CID 130040403

IUPAC4,7-diamino-3,4-dihydro-2H-naphthalen-1-one
SMILESNc1ccc2c(c1)C(=O)CCC2N
InChIInChI=1S/C10H12N2O/c11-6-1-2-7-8(5-6)10(13)4-3-9(7)12/h1-2,5,9H,3-4,11-12H2
InChIKeyCFDDQWAPIWWZDO-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.25
Rot. Bonds

About 4,7-diamino-3,4-dihydro-2H-naphthalen-1-one

4,7-diamino-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 130040403) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is 4,7-diamino-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name4,7-diamino-3,4-dihydro-2H-naphthalen-1-one
PubChem CID130040403
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name4,7-diamino-3,4-dihydro-2H-naphthalen-1-one
SMILESNc1ccc2c(c1)C(=O)CCC2N
InChIInChI=1S/C10H12N2O/c11-6-1-2-7-8(5-6)10(13)4-3-9(7)12/h1-2,5,9H,3-4,11-12H2
InChIKeyCFDDQWAPIWWZDO-UHFFFAOYSA-N
XLogP1.25
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,7-diamino-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 4,7-diamino-3,4-dihydro-2H-naphthalen-1-one (CID 130040403) is 4,7-diamino-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 4,7-diamino-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 4,7-diamino-3,4-dihydro-2H-naphthalen-1-one is Nc1ccc2c(c1)C(=O)CCC2N.
What is the InChIKey of 4,7-diamino-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is CFDDQWAPIWWZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O/c11-6-1-2-7-8(5-6)10(13)4-3-9(7)12/h1-2,5,9H,3-4,11-12H2.
What are the key properties of 4,7-diamino-3,4-dihydro-2H-naphthalen-1-one?
4,7-diamino-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 176.22 g/mol, XLogP of 1.25, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-diamino-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 130040403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).