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

C17H12ClNO2 — CID 2755719

IUPAC2-[(4-chlorophenyl)methylamino]naphthalene-1,4-dione
SMILESO=C1C=C(NCc2ccc(Cl)cc2)C(=O)c2ccccc21
InChIInChI=1S/C17H12ClNO2/c18-12-7-5-11(6-8-12)10-19-15-9-16(20)13-3-1-2-4-14(13)17(15)21/h1-9,19H,10H2
InChIKeyFMHPXRQYSYQZLE-UHFFFAOYSA-N
MW297.74 g/mol
LogP3.39
Rot. Bonds3

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

2-[(4-chlorophenyl)methylamino]naphthalene-1,4-dione (PubChem CID 2755719) has the molecular formula C17H12ClNO2 and a molecular weight of 297.74 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylamino]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylamino]naphthalene-1,4-dione
PubChem CID2755719
Molecular FormulaC17H12ClNO2
Molecular Weight297.74 g/mol
Exact Mass297.06
IUPAC Name2-[(4-chlorophenyl)methylamino]naphthalene-1,4-dione
SMILESO=C1C=C(NCc2ccc(Cl)cc2)C(=O)c2ccccc21
InChIInChI=1S/C17H12ClNO2/c18-12-7-5-11(6-8-12)10-19-15-9-16(20)13-3-1-2-4-14(13)17(15)21/h1-9,19H,10H2
InChIKeyFMHPXRQYSYQZLE-UHFFFAOYSA-N
XLogP3.39
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 53.39
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-[(4-chlorophenyl)methylamino]naphthalene-1,4-dione?
The IUPAC name of 2-[(4-chlorophenyl)methylamino]naphthalene-1,4-dione (CID 2755719) is 2-[(4-chlorophenyl)methylamino]naphthalene-1,4-dione.
What is the SMILES notation for 2-[(4-chlorophenyl)methylamino]naphthalene-1,4-dione?
The canonical SMILES for 2-[(4-chlorophenyl)methylamino]naphthalene-1,4-dione is O=C1C=C(NCc2ccc(Cl)cc2)C(=O)c2ccccc21.
What is the InChIKey of 2-[(4-chlorophenyl)methylamino]naphthalene-1,4-dione?
The InChIKey is FMHPXRQYSYQZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO2/c18-12-7-5-11(6-8-12)10-19-15-9-16(20)13-3-1-2-4-14(13)17(15)21/h1-9,19H,10H2.
What are the key properties of 2-[(4-chlorophenyl)methylamino]naphthalene-1,4-dione?
2-[(4-chlorophenyl)methylamino]naphthalene-1,4-dione has a molecular weight of 297.74 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylamino]naphthalene-1,4-dione is sourced from PubChem (CID 2755719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).