2-bromo-5-chloro-3-ethyl-6-methoxycyclohexa-2,5-diene-1,4-dione

C9H8BrClO3 — CID 134878880

IUPAC2-bromo-5-chloro-3-ethyl-6-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCCC1=C(Br)C(=O)C(OC)=C(Cl)C1=O
InChIInChI=1S/C9H8BrClO3/c1-3-4-5(10)8(13)9(14-2)6(11)7(4)12/h3H2,1-2H3
InChIKeyKAMSKOVHMWBNTQ-UHFFFAOYSA-N
MW279.52 g/mol
LogP2.29
Rot. Bonds2

About 2-bromo-5-chloro-3-ethyl-6-methoxycyclohexa-2,5-diene-1,4-dione

2-bromo-5-chloro-3-ethyl-6-methoxycyclohexa-2,5-diene-1,4-dione (PubChem CID 134878880) has the molecular formula C9H8BrClO3 and a molecular weight of 279.52 g/mol. Its IUPAC name is 2-bromo-5-chloro-3-ethyl-6-methoxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-bromo-5-chloro-3-ethyl-6-methoxycyclohexa-2,5-diene-1,4-dione
PubChem CID134878880
Molecular FormulaC9H8BrClO3
Molecular Weight279.52 g/mol
Exact Mass277.93
IUPAC Name2-bromo-5-chloro-3-ethyl-6-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCCC1=C(Br)C(=O)C(OC)=C(Cl)C1=O
InChIInChI=1S/C9H8BrClO3/c1-3-4-5(10)8(13)9(14-2)6(11)7(4)12/h3H2,1-2H3
InChIKeyKAMSKOVHMWBNTQ-UHFFFAOYSA-N
XLogP2.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.52
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-chloro-3-ethyl-6-methoxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-bromo-5-chloro-3-ethyl-6-methoxycyclohexa-2,5-diene-1,4-dione (CID 134878880) is 2-bromo-5-chloro-3-ethyl-6-methoxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-bromo-5-chloro-3-ethyl-6-methoxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-bromo-5-chloro-3-ethyl-6-methoxycyclohexa-2,5-diene-1,4-dione is CCC1=C(Br)C(=O)C(OC)=C(Cl)C1=O.
What is the InChIKey of 2-bromo-5-chloro-3-ethyl-6-methoxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is KAMSKOVHMWBNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClO3/c1-3-4-5(10)8(13)9(14-2)6(11)7(4)12/h3H2,1-2H3.
What are the key properties of 2-bromo-5-chloro-3-ethyl-6-methoxycyclohexa-2,5-diene-1,4-dione?
2-bromo-5-chloro-3-ethyl-6-methoxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 279.52 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-chloro-3-ethyl-6-methoxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 134878880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).