6-methylidenecyclohexa-2,4-dien-1-one

C7H6O — CID 13265823

IUPAC6-methylidenecyclohexa-2,4-dien-1-one
SMILESC=C1C=CC=CC1=O
InChIInChI=1S/C7H6O/c1-6-4-2-3-5-7(6)8/h2-5H,1H2
InChIKeyNSDWWGAIPUNJAX-UHFFFAOYSA-N
MW106.12 g/mol
LogP1.24
Rot. Bonds

About 6-methylidenecyclohexa-2,4-dien-1-one

6-methylidenecyclohexa-2,4-dien-1-one (PubChem CID 13265823) has the molecular formula C7H6O and a molecular weight of 106.12 g/mol. Its IUPAC name is 6-methylidenecyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name6-methylidenecyclohexa-2,4-dien-1-one
PubChem CID13265823
Molecular FormulaC7H6O
Molecular Weight106.12 g/mol
Exact Mass106.04
IUPAC Name6-methylidenecyclohexa-2,4-dien-1-one
SMILESC=C1C=CC=CC1=O
InChIInChI=1S/C7H6O/c1-6-4-2-3-5-7(6)8/h2-5H,1H2
InChIKeyNSDWWGAIPUNJAX-UHFFFAOYSA-N
XLogP1.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.12
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methylidenecyclohexa-2,4-dien-1-one?
The IUPAC name of 6-methylidenecyclohexa-2,4-dien-1-one (CID 13265823) is 6-methylidenecyclohexa-2,4-dien-1-one.
What is the SMILES notation for 6-methylidenecyclohexa-2,4-dien-1-one?
The canonical SMILES for 6-methylidenecyclohexa-2,4-dien-1-one is C=C1C=CC=CC1=O.
What is the InChIKey of 6-methylidenecyclohexa-2,4-dien-1-one?
The InChIKey is NSDWWGAIPUNJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O/c1-6-4-2-3-5-7(6)8/h2-5H,1H2.
What are the key properties of 6-methylidenecyclohexa-2,4-dien-1-one?
6-methylidenecyclohexa-2,4-dien-1-one has a molecular weight of 106.12 g/mol, XLogP of 1.24, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylidenecyclohexa-2,4-dien-1-one is sourced from PubChem (CID 13265823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).