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

C13H10O2 — CID 139241161

IUPAC2-[(E)-prop-1-enyl]naphthalene-1,4-dione
SMILESC/C=C/C1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C13H10O2/c1-2-5-9-8-12(14)10-6-3-4-7-11(10)13(9)15/h2-8H,1H3/b5-2+
InChIKeyILBQCIGZZCDRAA-GORDUTHDSA-N
MW198.22 g/mol
LogP2.57
Rot. Bonds1

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

2-[(E)-prop-1-enyl]naphthalene-1,4-dione (PubChem CID 139241161) has the molecular formula C13H10O2 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-[(E)-prop-1-enyl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-[(E)-prop-1-enyl]naphthalene-1,4-dione
PubChem CID139241161
Molecular FormulaC13H10O2
Molecular Weight198.22 g/mol
Exact Mass198.07
IUPAC Name2-[(E)-prop-1-enyl]naphthalene-1,4-dione
SMILESC/C=C/C1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C13H10O2/c1-2-5-9-8-12(14)10-6-3-4-7-11(10)13(9)15/h2-8H,1H3/b5-2+
InChIKeyILBQCIGZZCDRAA-GORDUTHDSA-N
XLogP2.57
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-2-nitroethenyl]naphthalene-1,4-dione
CID 10922290
2-[(E)-3-oxo-3-phenylprop-1-enyl]naphthalene-1,4-dione
CID 101464873
ethyl 3-(1,4-dioxonaphthalen-2-yl)prop-2-enoate
CID 71425400
2-[(Z,1S)-1-hydroxybut-2-enyl]naphthalene-1,4-dione
CID 92532873
2-methylnaphthalene-1,4-dione
CID 102070817
2-methyl-3-[(Z)-prop-1-enyl]naphthalene-1,4-dione
CID 130412008
2-[(E)-1-hydroxyprop-1-enyl]-3-[(Z)-prop-1-enyl]naphthalene-1,4-dione
CID 166949189
2-chloronaphthalene-1,4-dione
CID 12503870
4-hydroxy-3-[(Z)-prop-1-enyl]naphthalene-1,2-dione
CID 21160878
(1,4-dioxonaphthalen-2-yl) formate
CID 175556159
2-chloronaphthalene-1,4-dione;sulfane
CID 174978325
ethanol;2-methylnaphthalene-1,4-dione
CID 175255751

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-prop-1-enyl]naphthalene-1,4-dione?
The IUPAC name of 2-[(E)-prop-1-enyl]naphthalene-1,4-dione (CID 139241161) is 2-[(E)-prop-1-enyl]naphthalene-1,4-dione.
What is the SMILES notation for 2-[(E)-prop-1-enyl]naphthalene-1,4-dione?
The canonical SMILES for 2-[(E)-prop-1-enyl]naphthalene-1,4-dione is C/C=C/C1=CC(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(E)-prop-1-enyl]naphthalene-1,4-dione?
The InChIKey is ILBQCIGZZCDRAA-GORDUTHDSA-N. The full InChI is InChI=1S/C13H10O2/c1-2-5-9-8-12(14)10-6-3-4-7-11(10)13(9)15/h2-8H,1H3/b5-2+.
What are the key properties of 2-[(E)-prop-1-enyl]naphthalene-1,4-dione?
2-[(E)-prop-1-enyl]naphthalene-1,4-dione has a molecular weight of 198.22 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-prop-1-enyl]naphthalene-1,4-dione is sourced from PubChem (CID 139241161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).