2-bromo-7-phenylmethoxycyclohepta-2,6-dien-1-one

C14H13BrO2 — CID 156728965

IUPAC2-bromo-7-phenylmethoxycyclohepta-2,6-dien-1-one
SMILESO=C1C(Br)=CCCC=C1OCc1ccccc1
InChIInChI=1S/C14H13BrO2/c15-12-8-4-5-9-13(14(12)16)17-10-11-6-2-1-3-7-11/h1-3,6-9H,4-5,10H2
InChIKeyNVMHYHNGQUPKJN-UHFFFAOYSA-N
MW293.16 g/mol
LogP3.73
Rot. Bonds3

About 2-bromo-7-phenylmethoxycyclohepta-2,6-dien-1-one

2-bromo-7-phenylmethoxycyclohepta-2,6-dien-1-one (PubChem CID 156728965) has the molecular formula C14H13BrO2 and a molecular weight of 293.16 g/mol. Its IUPAC name is 2-bromo-7-phenylmethoxycyclohepta-2,6-dien-1-one.

Molecular Properties

Compound Name2-bromo-7-phenylmethoxycyclohepta-2,6-dien-1-one
PubChem CID156728965
Molecular FormulaC14H13BrO2
Molecular Weight293.16 g/mol
Exact Mass292.01
IUPAC Name2-bromo-7-phenylmethoxycyclohepta-2,6-dien-1-one
SMILESO=C1C(Br)=CCCC=C1OCc1ccccc1
InChIInChI=1S/C14H13BrO2/c15-12-8-4-5-9-13(14(12)16)17-10-11-6-2-1-3-7-11/h1-3,6-9H,4-5,10H2
InChIKeyNVMHYHNGQUPKJN-UHFFFAOYSA-N
XLogP3.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 123279027
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CID 141242168
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CID 166661810
1-bromo-3-chloro-2-iodo-4-phenylmethoxybenzene
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2-bromo-4-nitroso-1-phenylmethoxybenzene
CID 130451234
3-bromo-2-phenylmethoxybicyclo[4.2.0]octa-1(6),2,4-triene
CID 172915621
5-bromo-3-phenylmethoxybenzene-1,2-diol
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2,6-bis(phenylmethoxy)anthracene-9,10-dione
CID 147621413

Frequently Asked Questions

What is the IUPAC name of 2-bromo-7-phenylmethoxycyclohepta-2,6-dien-1-one?
The IUPAC name of 2-bromo-7-phenylmethoxycyclohepta-2,6-dien-1-one (CID 156728965) is 2-bromo-7-phenylmethoxycyclohepta-2,6-dien-1-one.
What is the SMILES notation for 2-bromo-7-phenylmethoxycyclohepta-2,6-dien-1-one?
The canonical SMILES for 2-bromo-7-phenylmethoxycyclohepta-2,6-dien-1-one is O=C1C(Br)=CCCC=C1OCc1ccccc1.
What is the InChIKey of 2-bromo-7-phenylmethoxycyclohepta-2,6-dien-1-one?
The InChIKey is NVMHYHNGQUPKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrO2/c15-12-8-4-5-9-13(14(12)16)17-10-11-6-2-1-3-7-11/h1-3,6-9H,4-5,10H2.
What are the key properties of 2-bromo-7-phenylmethoxycyclohepta-2,6-dien-1-one?
2-bromo-7-phenylmethoxycyclohepta-2,6-dien-1-one has a molecular weight of 293.16 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-7-phenylmethoxycyclohepta-2,6-dien-1-one is sourced from PubChem (CID 156728965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).