1-(4-bromophenyl)-4-methylcyclohepta-1,3,5-triene

C14H13Br — CID 142964988

IUPAC1-(4-bromophenyl)-4-methylcyclohepta-1,3,5-triene
SMILESCC1=CC=C(c2ccc(Br)cc2)CC=C1
InChIInChI=1S/C14H13Br/c1-11-3-2-4-12(6-5-11)13-7-9-14(15)10-8-13/h2-3,5-10H,4H2,1H3
InChIKeyQTDAKKMQWNCNRN-UHFFFAOYSA-N
MW261.16 g/mol
LogP4.74
Rot. Bonds1

About 1-(4-bromophenyl)-4-methylcyclohepta-1,3,5-triene

1-(4-bromophenyl)-4-methylcyclohepta-1,3,5-triene (PubChem CID 142964988) has the molecular formula C14H13Br and a molecular weight of 261.16 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-methylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-methylcyclohepta-1,3,5-triene
PubChem CID142964988
Molecular FormulaC14H13Br
Molecular Weight261.16 g/mol
Exact Mass260.02
IUPAC Name1-(4-bromophenyl)-4-methylcyclohepta-1,3,5-triene
SMILESCC1=CC=C(c2ccc(Br)cc2)CC=C1
InChIInChI=1S/C14H13Br/c1-11-3-2-4-12(6-5-11)13-7-9-14(15)10-8-13/h2-3,5-10H,4H2,1H3
InChIKeyQTDAKKMQWNCNRN-UHFFFAOYSA-N
XLogP4.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.16
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-methylcyclohepta-1,3,5-triene?
The IUPAC name of 1-(4-bromophenyl)-4-methylcyclohepta-1,3,5-triene (CID 142964988) is 1-(4-bromophenyl)-4-methylcyclohepta-1,3,5-triene.
What is the SMILES notation for 1-(4-bromophenyl)-4-methylcyclohepta-1,3,5-triene?
The canonical SMILES for 1-(4-bromophenyl)-4-methylcyclohepta-1,3,5-triene is CC1=CC=C(c2ccc(Br)cc2)CC=C1.
What is the InChIKey of 1-(4-bromophenyl)-4-methylcyclohepta-1,3,5-triene?
The InChIKey is QTDAKKMQWNCNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Br/c1-11-3-2-4-12(6-5-11)13-7-9-14(15)10-8-13/h2-3,5-10H,4H2,1H3.
What are the key properties of 1-(4-bromophenyl)-4-methylcyclohepta-1,3,5-triene?
1-(4-bromophenyl)-4-methylcyclohepta-1,3,5-triene has a molecular weight of 261.16 g/mol, XLogP of 4.74, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4-methylcyclohepta-1,3,5-triene is sourced from PubChem (CID 142964988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).