(3Z)-3-[(4-bromo-2-methoxyphenyl)methylidene]bicyclo[2.2.1]heptan-2-one

C15H15BrO2 — CID 118610840

IUPAC(3Z)-3-[(4-bromo-2-methoxyphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
SMILESCOc1cc(Br)ccc1/C=C1\C(=O)C2CCC1C2
InChIInChI=1S/C15H15BrO2/c1-18-14-8-12(16)5-4-10(14)7-13-9-2-3-11(6-9)15(13)17/h4-5,7-9,11H,2-3,6H2,1H3/b13-7-
InChIKeyLQKPJRAYFJOTQT-QPEQYQDCSA-N
MW307.19 g/mol
LogP3.84
Rot. Bonds2

About (3Z)-3-[(4-bromo-2-methoxyphenyl)methylidene]bicyclo[2.2.1]heptan-2-one

(3Z)-3-[(4-bromo-2-methoxyphenyl)methylidene]bicyclo[2.2.1]heptan-2-one (PubChem CID 118610840) has the molecular formula C15H15BrO2 and a molecular weight of 307.19 g/mol. Its IUPAC name is (3Z)-3-[(4-bromo-2-methoxyphenyl)methylidene]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(3Z)-3-[(4-bromo-2-methoxyphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
PubChem CID118610840
Molecular FormulaC15H15BrO2
Molecular Weight307.19 g/mol
Exact Mass306.03
IUPAC Name(3Z)-3-[(4-bromo-2-methoxyphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
SMILESCOc1cc(Br)ccc1/C=C1\C(=O)C2CCC1C2
InChIInChI=1S/C15H15BrO2/c1-18-14-8-12(16)5-4-10(14)7-13-9-2-3-11(6-9)15(13)17/h4-5,7-9,11H,2-3,6H2,1H3/b13-7-
InChIKeyLQKPJRAYFJOTQT-QPEQYQDCSA-N
XLogP3.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.19
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-methoxythiobenzaldehyde
CID 22622289
2-[(2,4-dimethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 2857230
(R)-N-[(4-bromo-2-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 172861335
3-(4-bromo-2-chloro-6-methoxyphenyl)bicyclo[3.2.1]octane-2,4-dione
CID 90240152
4-bromo-2-[(E)-2-cyclohexylethenyl]-1-methoxybenzene
CID 156741287
2-(4-bromo-2-methoxyphenoxy)-1-cyclopropylethanone
CID 58579838
6-bromo-3-[(2-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126331207
4-bromo-2-methoxybenzaldehyde;2-methoxy-4-(2-methylpyrrolidin-1-yl)benzaldehyde;2-methylpyrrolidine
CID 158749297
1-(4-bromo-2-methoxyphenyl)-3-cyclopropylpropan-1-one
CID 114978342
3-(4-bromo-2-methoxyphenoxy)azetidine-1-carboxylic acid
CID 123431430
3-[(5-bromo-2-methoxyphenyl)methylidene]cyclobutan-1-amine
CID 103393892
5-(5-bromo-2-methoxyphenyl)pyrrolidin-2-one
CID 82160176

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(4-bromo-2-methoxyphenyl)methylidene]bicyclo[2.2.1]heptan-2-one?
The IUPAC name of (3Z)-3-[(4-bromo-2-methoxyphenyl)methylidene]bicyclo[2.2.1]heptan-2-one (CID 118610840) is (3Z)-3-[(4-bromo-2-methoxyphenyl)methylidene]bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (3Z)-3-[(4-bromo-2-methoxyphenyl)methylidene]bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (3Z)-3-[(4-bromo-2-methoxyphenyl)methylidene]bicyclo[2.2.1]heptan-2-one is COc1cc(Br)ccc1/C=C1\C(=O)C2CCC1C2.
What is the InChIKey of (3Z)-3-[(4-bromo-2-methoxyphenyl)methylidene]bicyclo[2.2.1]heptan-2-one?
The InChIKey is LQKPJRAYFJOTQT-QPEQYQDCSA-N. The full InChI is InChI=1S/C15H15BrO2/c1-18-14-8-12(16)5-4-10(14)7-13-9-2-3-11(6-9)15(13)17/h4-5,7-9,11H,2-3,6H2,1H3/b13-7-.
What are the key properties of (3Z)-3-[(4-bromo-2-methoxyphenyl)methylidene]bicyclo[2.2.1]heptan-2-one?
(3Z)-3-[(4-bromo-2-methoxyphenyl)methylidene]bicyclo[2.2.1]heptan-2-one has a molecular weight of 307.19 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(4-bromo-2-methoxyphenyl)methylidene]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 118610840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).