2-[(3,4-dichlorophenyl)methylamino]naphthalene-1,4-dione

C17H11Cl2NO2 — CID 2755720

IUPAC2-[(3,4-dichlorophenyl)methylamino]naphthalene-1,4-dione
SMILESO=C1C=C(NCc2ccc(Cl)c(Cl)c2)C(=O)c2ccccc21
InChIInChI=1S/C17H11Cl2NO2/c18-13-6-5-10(7-14(13)19)9-20-15-8-16(21)11-3-1-2-4-12(11)17(15)22/h1-8,20H,9H2
InChIKeyLTEQBWVGTUQLAV-UHFFFAOYSA-N
MW332.19 g/mol
LogP4.05
Rot. Bonds3

About 2-[(3,4-dichlorophenyl)methylamino]naphthalene-1,4-dione

2-[(3,4-dichlorophenyl)methylamino]naphthalene-1,4-dione (PubChem CID 2755720) has the molecular formula C17H11Cl2NO2 and a molecular weight of 332.19 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methylamino]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methylamino]naphthalene-1,4-dione
PubChem CID2755720
Molecular FormulaC17H11Cl2NO2
Molecular Weight332.19 g/mol
Exact Mass331.02
IUPAC Name2-[(3,4-dichlorophenyl)methylamino]naphthalene-1,4-dione
SMILESO=C1C=C(NCc2ccc(Cl)c(Cl)c2)C(=O)c2ccccc21
InChIInChI=1S/C17H11Cl2NO2/c18-13-6-5-10(7-14(13)19)9-20-15-8-16(21)11-3-1-2-4-12(11)17(15)22/h1-8,20H,9H2
InChIKeyLTEQBWVGTUQLAV-UHFFFAOYSA-N
XLogP4.05
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methylamino]naphthalene-1,4-dione?
The IUPAC name of 2-[(3,4-dichlorophenyl)methylamino]naphthalene-1,4-dione (CID 2755720) is 2-[(3,4-dichlorophenyl)methylamino]naphthalene-1,4-dione.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methylamino]naphthalene-1,4-dione?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methylamino]naphthalene-1,4-dione is O=C1C=C(NCc2ccc(Cl)c(Cl)c2)C(=O)c2ccccc21.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methylamino]naphthalene-1,4-dione?
The InChIKey is LTEQBWVGTUQLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2NO2/c18-13-6-5-10(7-14(13)19)9-20-15-8-16(21)11-3-1-2-4-12(11)17(15)22/h1-8,20H,9H2.
What are the key properties of 2-[(3,4-dichlorophenyl)methylamino]naphthalene-1,4-dione?
2-[(3,4-dichlorophenyl)methylamino]naphthalene-1,4-dione has a molecular weight of 332.19 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methylamino]naphthalene-1,4-dione is sourced from PubChem (CID 2755720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).