2-amino-3-(4-methoxyphenyl)naphthalene-1,4-dione

C17H13NO3 — CID 56932094

IUPAC2-amino-3-(4-methoxyphenyl)naphthalene-1,4-dione
SMILESCOc1ccc(C2=C(N)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C17H13NO3/c1-21-11-8-6-10(7-9-11)14-15(18)17(20)13-5-3-2-4-12(13)16(14)19/h2-9H,18H2,1H3
InChIKeyDXHBBWHFORWISA-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.44
Rot. Bonds2

About 2-amino-3-(4-methoxyphenyl)naphthalene-1,4-dione

2-amino-3-(4-methoxyphenyl)naphthalene-1,4-dione (PubChem CID 56932094) has the molecular formula C17H13NO3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-amino-3-(4-methoxyphenyl)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-amino-3-(4-methoxyphenyl)naphthalene-1,4-dione
PubChem CID56932094
Molecular FormulaC17H13NO3
Molecular Weight279.30 g/mol
Exact Mass279.09
IUPAC Name2-amino-3-(4-methoxyphenyl)naphthalene-1,4-dione
SMILESCOc1ccc(C2=C(N)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C17H13NO3/c1-21-11-8-6-10(7-9-11)14-15(18)17(20)13-5-3-2-4-12(13)16(14)19/h2-9H,18H2,1H3
InChIKeyDXHBBWHFORWISA-UHFFFAOYSA-N
XLogP2.44
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-3-(4-methoxyphenyl)naphthalene-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-methoxyphenyl)naphthalene-1,4-dione?
The IUPAC name of 2-amino-3-(4-methoxyphenyl)naphthalene-1,4-dione (CID 56932094) is 2-amino-3-(4-methoxyphenyl)naphthalene-1,4-dione.
What is the SMILES notation for 2-amino-3-(4-methoxyphenyl)naphthalene-1,4-dione?
The canonical SMILES for 2-amino-3-(4-methoxyphenyl)naphthalene-1,4-dione is COc1ccc(C2=C(N)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-amino-3-(4-methoxyphenyl)naphthalene-1,4-dione?
The InChIKey is DXHBBWHFORWISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3/c1-21-11-8-6-10(7-9-11)14-15(18)17(20)13-5-3-2-4-12(13)16(14)19/h2-9H,18H2,1H3.
What are the key properties of 2-amino-3-(4-methoxyphenyl)naphthalene-1,4-dione?
2-amino-3-(4-methoxyphenyl)naphthalene-1,4-dione has a molecular weight of 279.30 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-methoxyphenyl)naphthalene-1,4-dione is sourced from PubChem (CID 56932094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).