4-bromo-5-methoxy-1,2-dimethylcyclohepta-1,3,5-triene

C10H13BrO — CID 134865256

IUPAC4-bromo-5-methoxy-1,2-dimethylcyclohepta-1,3,5-triene
SMILESCOC1=CCC(C)=C(C)C=C1Br
InChIInChI=1S/C10H13BrO/c1-7-4-5-10(12-3)9(11)6-8(7)2/h5-6H,4H2,1-3H3
InChIKeyMHYALIHAFAKXRO-UHFFFAOYSA-N
MW229.12 g/mol
LogP3.54
Rot. Bonds1

About 4-bromo-5-methoxy-1,2-dimethylcyclohepta-1,3,5-triene

4-bromo-5-methoxy-1,2-dimethylcyclohepta-1,3,5-triene (PubChem CID 134865256) has the molecular formula C10H13BrO and a molecular weight of 229.12 g/mol. Its IUPAC name is 4-bromo-5-methoxy-1,2-dimethylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name4-bromo-5-methoxy-1,2-dimethylcyclohepta-1,3,5-triene
PubChem CID134865256
Molecular FormulaC10H13BrO
Molecular Weight229.12 g/mol
Exact Mass228.01
IUPAC Name4-bromo-5-methoxy-1,2-dimethylcyclohepta-1,3,5-triene
SMILESCOC1=CCC(C)=C(C)C=C1Br
InChIInChI=1S/C10H13BrO/c1-7-4-5-10(12-3)9(11)6-8(7)2/h5-6H,4H2,1-3H3
InChIKeyMHYALIHAFAKXRO-UHFFFAOYSA-N
XLogP3.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.12
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2E,4E,6Z)-3-(1-bromoethyl)-5-fluoro-6-methoxynona-2,4,6-triene
CID 177961686
5-Bromo-4-methoxy-1,2-dimethylcyclohepta-1,3,5-triene
CID 134865189
4-Bromo-7-cyclohepta-2,4,6-trien-1-ylidene-1-methoxycyclohepta-1,3,5-triene
CID 134982344
Dilithium;1-bromo-4-(4-bromo-3-methoxybenzene-6-id-1-yl)-2-methoxybenzene-5-ide
CID 12166199
1-Bromo-2-methoxycyclohepta-1,3-diene
CID 22153816
2-Bromo-3-methoxycyclohexa-1,3-diene
CID 23049955
3-Methoxy-1,2-dimethylcyclopenta-1,3-diene
CID 54494268
1-Bromo-2-methoxy-3,5-dimethylbenzene-4-ide;yttrium
CID 58089075
2-Bromo-5-methoxy-1,3-dimethylbenzene-6-ide;yttrium
CID 60083196
5-Bromo-2-methoxy-1-methylcyclohexa-1,3-diene
CID 68396817
(4-Bromo-3-methoxycyclohexa-2,4-dien-1-ylidene)methanone
CID 87363576
(3E,5E)-5-bromo-4-methoxy-2,3-dimethylhepta-1,3,5-triene
CID 89583645

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-methoxy-1,2-dimethylcyclohepta-1,3,5-triene?
The IUPAC name of 4-bromo-5-methoxy-1,2-dimethylcyclohepta-1,3,5-triene (CID 134865256) is 4-bromo-5-methoxy-1,2-dimethylcyclohepta-1,3,5-triene.
What is the SMILES notation for 4-bromo-5-methoxy-1,2-dimethylcyclohepta-1,3,5-triene?
The canonical SMILES for 4-bromo-5-methoxy-1,2-dimethylcyclohepta-1,3,5-triene is COC1=CCC(C)=C(C)C=C1Br.
What is the InChIKey of 4-bromo-5-methoxy-1,2-dimethylcyclohepta-1,3,5-triene?
The InChIKey is MHYALIHAFAKXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO/c1-7-4-5-10(12-3)9(11)6-8(7)2/h5-6H,4H2,1-3H3.
What are the key properties of 4-bromo-5-methoxy-1,2-dimethylcyclohepta-1,3,5-triene?
4-bromo-5-methoxy-1,2-dimethylcyclohepta-1,3,5-triene has a molecular weight of 229.12 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-methoxy-1,2-dimethylcyclohepta-1,3,5-triene is sourced from PubChem (CID 134865256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).