2-methyl-3-[(Z)-prop-1-enyl]naphthalene-1,4-dione

C14H12O2 — CID 130412008

IUPAC2-methyl-3-[(Z)-prop-1-enyl]naphthalene-1,4-dione
SMILESC/C=C\C1=C(C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H12O2/c1-3-6-10-9(2)13(15)11-7-4-5-8-12(11)14(10)16/h3-8H,1-2H3/b6-3-
InChIKeyOKZUTMCDGHDPBY-UTCJRWHESA-N
MW212.25 g/mol
LogP2.96
Rot. Bonds1

About 2-methyl-3-[(Z)-prop-1-enyl]naphthalene-1,4-dione

2-methyl-3-[(Z)-prop-1-enyl]naphthalene-1,4-dione (PubChem CID 130412008) has the molecular formula C14H12O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is 2-methyl-3-[(Z)-prop-1-enyl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-methyl-3-[(Z)-prop-1-enyl]naphthalene-1,4-dione
PubChem CID130412008
Molecular FormulaC14H12O2
Molecular Weight212.25 g/mol
Exact Mass212.08
IUPAC Name2-methyl-3-[(Z)-prop-1-enyl]naphthalene-1,4-dione
SMILESC/C=C\C1=C(C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H12O2/c1-3-6-10-9(2)13(15)11-7-4-5-8-12(11)14(10)16/h3-8H,1-2H3/b6-3-
InChIKeyOKZUTMCDGHDPBY-UTCJRWHESA-N
XLogP2.96
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 52.96
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(Z)-prop-1-enyl]naphthalene-1,4-dione?
The IUPAC name of 2-methyl-3-[(Z)-prop-1-enyl]naphthalene-1,4-dione (CID 130412008) is 2-methyl-3-[(Z)-prop-1-enyl]naphthalene-1,4-dione.
What is the SMILES notation for 2-methyl-3-[(Z)-prop-1-enyl]naphthalene-1,4-dione?
The canonical SMILES for 2-methyl-3-[(Z)-prop-1-enyl]naphthalene-1,4-dione is C/C=C\C1=C(C)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-methyl-3-[(Z)-prop-1-enyl]naphthalene-1,4-dione?
The InChIKey is OKZUTMCDGHDPBY-UTCJRWHESA-N. The full InChI is InChI=1S/C14H12O2/c1-3-6-10-9(2)13(15)11-7-4-5-8-12(11)14(10)16/h3-8H,1-2H3/b6-3-.
What are the key properties of 2-methyl-3-[(Z)-prop-1-enyl]naphthalene-1,4-dione?
2-methyl-3-[(Z)-prop-1-enyl]naphthalene-1,4-dione has a molecular weight of 212.25 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(Z)-prop-1-enyl]naphthalene-1,4-dione is sourced from PubChem (CID 130412008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).