4-(benzylamino)naphthalene-1,2-dione

C17H13NO2 — CID 3095209

IUPAC4-(benzylamino)naphthalene-1,2-dione
SMILESO=C1C=C(NCc2ccccc2)c2ccccc2C1=O
InChIInChI=1S/C17H13NO2/c19-16-10-15(18-11-12-6-2-1-3-7-12)13-8-4-5-9-14(13)17(16)20/h1-10,18H,11H2
InChIKeyKXFKWUFYZQYBFH-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.58
Rot. Bonds3

About 4-(benzylamino)naphthalene-1,2-dione

4-(benzylamino)naphthalene-1,2-dione (PubChem CID 3095209) has the molecular formula C17H13NO2 and a molecular weight of 263.30 g/mol. Its IUPAC name is 4-(benzylamino)naphthalene-1,2-dione.

Molecular Properties

Compound Name4-(benzylamino)naphthalene-1,2-dione
PubChem CID3095209
Molecular FormulaC17H13NO2
Molecular Weight263.30 g/mol
Exact Mass263.09
IUPAC Name4-(benzylamino)naphthalene-1,2-dione
SMILESO=C1C=C(NCc2ccccc2)c2ccccc2C1=O
InChIInChI=1S/C17H13NO2/c19-16-10-15(18-11-12-6-2-1-3-7-12)13-8-4-5-9-14(13)17(16)20/h1-10,18H,11H2
InChIKeyKXFKWUFYZQYBFH-UHFFFAOYSA-N
XLogP2.58
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)naphthalene-1,2-dione?
The IUPAC name of 4-(benzylamino)naphthalene-1,2-dione (CID 3095209) is 4-(benzylamino)naphthalene-1,2-dione.
What is the SMILES notation for 4-(benzylamino)naphthalene-1,2-dione?
The canonical SMILES for 4-(benzylamino)naphthalene-1,2-dione is O=C1C=C(NCc2ccccc2)c2ccccc2C1=O.
What is the InChIKey of 4-(benzylamino)naphthalene-1,2-dione?
The InChIKey is KXFKWUFYZQYBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO2/c19-16-10-15(18-11-12-6-2-1-3-7-12)13-8-4-5-9-14(13)17(16)20/h1-10,18H,11H2.
What are the key properties of 4-(benzylamino)naphthalene-1,2-dione?
4-(benzylamino)naphthalene-1,2-dione has a molecular weight of 263.30 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)naphthalene-1,2-dione is sourced from PubChem (CID 3095209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).