4-hydroxy-3-[(E)-prop-1-enyl]naphthalene-1,2-dione

C13H10O3 — CID 5376097

IUPAC4-hydroxy-3-[(E)-prop-1-enyl]naphthalene-1,2-dione
SMILESC/C=C/C1=C(O)c2ccccc2C(=O)C1=O
InChIInChI=1S/C13H10O3/c1-2-5-10-11(14)8-6-3-4-7-9(8)12(15)13(10)16/h2-7,14H,1H3/b5-2+
InChIKeyMFNVTOPBJXIFMN-GORDUTHDSA-N
MW214.22 g/mol
LogP2.30
Rot. Bonds1

About 4-hydroxy-3-[(E)-prop-1-enyl]naphthalene-1,2-dione

4-hydroxy-3-[(E)-prop-1-enyl]naphthalene-1,2-dione (PubChem CID 5376097) has the molecular formula C13H10O3 and a molecular weight of 214.22 g/mol. Its IUPAC name is 4-hydroxy-3-[(E)-prop-1-enyl]naphthalene-1,2-dione.

Molecular Properties

Compound Name4-hydroxy-3-[(E)-prop-1-enyl]naphthalene-1,2-dione
PubChem CID5376097
Molecular FormulaC13H10O3
Molecular Weight214.22 g/mol
Exact Mass214.06
IUPAC Name4-hydroxy-3-[(E)-prop-1-enyl]naphthalene-1,2-dione
SMILESC/C=C/C1=C(O)c2ccccc2C(=O)C1=O
InChIInChI=1S/C13H10O3/c1-2-5-10-11(14)8-6-3-4-7-9(8)12(15)13(10)16/h2-7,14H,1H3/b5-2+
InChIKeyMFNVTOPBJXIFMN-GORDUTHDSA-N
XLogP2.30
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 4-hydroxy-3-[(E)-prop-1-enyl]naphthalene-1,2-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 4-hydroxy-3-[(E)-prop-1-enyl]naphthalene-1,2-dione?
The IUPAC name of 4-hydroxy-3-[(E)-prop-1-enyl]naphthalene-1,2-dione (CID 5376097) is 4-hydroxy-3-[(E)-prop-1-enyl]naphthalene-1,2-dione.
What is the SMILES notation for 4-hydroxy-3-[(E)-prop-1-enyl]naphthalene-1,2-dione?
The canonical SMILES for 4-hydroxy-3-[(E)-prop-1-enyl]naphthalene-1,2-dione is C/C=C/C1=C(O)c2ccccc2C(=O)C1=O.
What is the InChIKey of 4-hydroxy-3-[(E)-prop-1-enyl]naphthalene-1,2-dione?
The InChIKey is MFNVTOPBJXIFMN-GORDUTHDSA-N. The full InChI is InChI=1S/C13H10O3/c1-2-5-10-11(14)8-6-3-4-7-9(8)12(15)13(10)16/h2-7,14H,1H3/b5-2+.
What are the key properties of 4-hydroxy-3-[(E)-prop-1-enyl]naphthalene-1,2-dione?
4-hydroxy-3-[(E)-prop-1-enyl]naphthalene-1,2-dione has a molecular weight of 214.22 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(E)-prop-1-enyl]naphthalene-1,2-dione is sourced from PubChem (CID 5376097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).