2-(4-acetylanilino)-3-chloronaphthalene-1,4-dione

C18H12ClNO3 — CID 781109

IUPAC2-(4-acetylanilino)-3-chloronaphthalene-1,4-dione
SMILESCC(=O)c1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C18H12ClNO3/c1-10(21)11-6-8-12(9-7-11)20-16-15(19)17(22)13-4-2-3-5-14(13)18(16)23/h2-9,20H,1H3
InChIKeyLSQZKIQSQHZVQS-UHFFFAOYSA-N
MW325.75 g/mol
LogP3.83
Rot. Bonds3

About 2-(4-acetylanilino)-3-chloronaphthalene-1,4-dione

2-(4-acetylanilino)-3-chloronaphthalene-1,4-dione (PubChem CID 781109) has the molecular formula C18H12ClNO3 and a molecular weight of 325.75 g/mol. Its IUPAC name is 2-(4-acetylanilino)-3-chloronaphthalene-1,4-dione.

Molecular Properties

Compound Name2-(4-acetylanilino)-3-chloronaphthalene-1,4-dione
PubChem CID781109
Molecular FormulaC18H12ClNO3
Molecular Weight325.75 g/mol
Exact Mass325.05
IUPAC Name2-(4-acetylanilino)-3-chloronaphthalene-1,4-dione
SMILESCC(=O)c1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C18H12ClNO3/c1-10(21)11-6-8-12(9-7-11)20-16-15(19)17(22)13-4-2-3-5-14(13)18(16)23/h2-9,20H,1H3
InChIKeyLSQZKIQSQHZVQS-UHFFFAOYSA-N
XLogP3.83
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.75
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylanilino)-3-chloronaphthalene-1,4-dione?
The IUPAC name of 2-(4-acetylanilino)-3-chloronaphthalene-1,4-dione (CID 781109) is 2-(4-acetylanilino)-3-chloronaphthalene-1,4-dione.
What is the SMILES notation for 2-(4-acetylanilino)-3-chloronaphthalene-1,4-dione?
The canonical SMILES for 2-(4-acetylanilino)-3-chloronaphthalene-1,4-dione is CC(=O)c1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-(4-acetylanilino)-3-chloronaphthalene-1,4-dione?
The InChIKey is LSQZKIQSQHZVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClNO3/c1-10(21)11-6-8-12(9-7-11)20-16-15(19)17(22)13-4-2-3-5-14(13)18(16)23/h2-9,20H,1H3.
What are the key properties of 2-(4-acetylanilino)-3-chloronaphthalene-1,4-dione?
2-(4-acetylanilino)-3-chloronaphthalene-1,4-dione has a molecular weight of 325.75 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylanilino)-3-chloronaphthalene-1,4-dione is sourced from PubChem (CID 781109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).