2-(dibromomethyl)-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione

C10H10Br2O2 — CID 54384816

IUPAC2-(dibromomethyl)-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione
SMILESCC(C)C1=CC(=O)C(C(Br)Br)=CC1=O
InChIInChI=1S/C10H10Br2O2/c1-5(2)6-3-9(14)7(10(11)12)4-8(6)13/h3-5,10H,1-2H3
InChIKeyVCLXDSZKKIICEJ-UHFFFAOYSA-N
MW322.00 g/mol
LogP2.76
Rot. Bonds2

About 2-(dibromomethyl)-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione

2-(dibromomethyl)-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione (PubChem CID 54384816) has the molecular formula C10H10Br2O2 and a molecular weight of 322.00 g/mol. Its IUPAC name is 2-(dibromomethyl)-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(dibromomethyl)-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione
PubChem CID54384816
Molecular FormulaC10H10Br2O2
Molecular Weight322.00 g/mol
Exact Mass319.90
IUPAC Name2-(dibromomethyl)-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione
SMILESCC(C)C1=CC(=O)C(C(Br)Br)=CC1=O
InChIInChI=1S/C10H10Br2O2/c1-5(2)6-3-9(14)7(10(11)12)4-8(6)13/h3-5,10H,1-2H3
InChIKeyVCLXDSZKKIICEJ-UHFFFAOYSA-N
XLogP2.76
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.00
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dibromomethyl)-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(dibromomethyl)-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione (CID 54384816) is 2-(dibromomethyl)-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(dibromomethyl)-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(dibromomethyl)-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione is CC(C)C1=CC(=O)C(C(Br)Br)=CC1=O.
What is the InChIKey of 2-(dibromomethyl)-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is VCLXDSZKKIICEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Br2O2/c1-5(2)6-3-9(14)7(10(11)12)4-8(6)13/h3-5,10H,1-2H3.
What are the key properties of 2-(dibromomethyl)-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione?
2-(dibromomethyl)-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 322.00 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dibromomethyl)-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 54384816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).