3-amino-2-(4-chlorophenyl)-6-methylnaphthalene-1,4-dione

C17H12ClNO2 — CID 15503368

IUPAC3-amino-2-(4-chlorophenyl)-6-methylnaphthalene-1,4-dione
SMILESCc1ccc2c(c1)C(=O)C(N)=C(c1ccc(Cl)cc1)C2=O
InChIInChI=1S/C17H12ClNO2/c1-9-2-7-12-13(8-9)17(21)15(19)14(16(12)20)10-3-5-11(18)6-4-10/h2-8H,19H2,1H3
InChIKeyBDOONUCDVSCWRK-UHFFFAOYSA-N
MW297.74 g/mol
LogP3.40
Rot. Bonds1

About 3-amino-2-(4-chlorophenyl)-6-methylnaphthalene-1,4-dione

3-amino-2-(4-chlorophenyl)-6-methylnaphthalene-1,4-dione (PubChem CID 15503368) has the molecular formula C17H12ClNO2 and a molecular weight of 297.74 g/mol. Its IUPAC name is 3-amino-2-(4-chlorophenyl)-6-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Name3-amino-2-(4-chlorophenyl)-6-methylnaphthalene-1,4-dione
PubChem CID15503368
Molecular FormulaC17H12ClNO2
Molecular Weight297.74 g/mol
Exact Mass297.06
IUPAC Name3-amino-2-(4-chlorophenyl)-6-methylnaphthalene-1,4-dione
SMILESCc1ccc2c(c1)C(=O)C(N)=C(c1ccc(Cl)cc1)C2=O
InChIInChI=1S/C17H12ClNO2/c1-9-2-7-12-13(8-9)17(21)15(19)14(16(12)20)10-3-5-11(18)6-4-10/h2-8H,19H2,1H3
InChIKeyBDOONUCDVSCWRK-UHFFFAOYSA-N
XLogP3.40
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 53.40
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 3-amino-2-(4-chlorophenyl)-6-methylnaphthalene-1,4-dione?
The IUPAC name of 3-amino-2-(4-chlorophenyl)-6-methylnaphthalene-1,4-dione (CID 15503368) is 3-amino-2-(4-chlorophenyl)-6-methylnaphthalene-1,4-dione.
What is the SMILES notation for 3-amino-2-(4-chlorophenyl)-6-methylnaphthalene-1,4-dione?
The canonical SMILES for 3-amino-2-(4-chlorophenyl)-6-methylnaphthalene-1,4-dione is Cc1ccc2c(c1)C(=O)C(N)=C(c1ccc(Cl)cc1)C2=O.
What is the InChIKey of 3-amino-2-(4-chlorophenyl)-6-methylnaphthalene-1,4-dione?
The InChIKey is BDOONUCDVSCWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO2/c1-9-2-7-12-13(8-9)17(21)15(19)14(16(12)20)10-3-5-11(18)6-4-10/h2-8H,19H2,1H3.
What are the key properties of 3-amino-2-(4-chlorophenyl)-6-methylnaphthalene-1,4-dione?
3-amino-2-(4-chlorophenyl)-6-methylnaphthalene-1,4-dione has a molecular weight of 297.74 g/mol, XLogP of 3.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(4-chlorophenyl)-6-methylnaphthalene-1,4-dione is sourced from PubChem (CID 15503368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).