4-bromo-2-[3-(2,3-dichlorophenyl)prop-2-enoyl]-7-(methylamino)cyclohepta-2,4,6-trien-1-one

C17H12BrCl2NO2 — CID 71966552

IUPAC4-bromo-2-[3-(2,3-dichlorophenyl)prop-2-enoyl]-7-(methylamino)cyclohepta-2,4,6-trien-1-one
SMILESCNc1ccc(Br)cc(C(=O)C=Cc2cccc(Cl)c2Cl)c1=O
InChIInChI=1S/C17H12BrCl2NO2/c1-21-14-7-6-11(18)9-12(17(14)23)15(22)8-5-10-3-2-4-13(19)16(10)20/h2-9H,1H3,(H,21,23)
InChIKeyMFZMNRDZDHTFGX-UHFFFAOYSA-N
MW413.10 g/mol
LogP5.05
Rot. Bonds4

About 4-bromo-2-[3-(2,3-dichlorophenyl)prop-2-enoyl]-7-(methylamino)cyclohepta-2,4,6-trien-1-one

4-bromo-2-[3-(2,3-dichlorophenyl)prop-2-enoyl]-7-(methylamino)cyclohepta-2,4,6-trien-1-one (PubChem CID 71966552) has the molecular formula C17H12BrCl2NO2 and a molecular weight of 413.10 g/mol. Its IUPAC name is 4-bromo-2-[3-(2,3-dichlorophenyl)prop-2-enoyl]-7-(methylamino)cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name4-bromo-2-[3-(2,3-dichlorophenyl)prop-2-enoyl]-7-(methylamino)cyclohepta-2,4,6-trien-1-one
PubChem CID71966552
Molecular FormulaC17H12BrCl2NO2
Molecular Weight413.10 g/mol
Exact Mass410.94
IUPAC Name4-bromo-2-[3-(2,3-dichlorophenyl)prop-2-enoyl]-7-(methylamino)cyclohepta-2,4,6-trien-1-one
SMILESCNc1ccc(Br)cc(C(=O)C=Cc2cccc(Cl)c2Cl)c1=O
InChIInChI=1S/C17H12BrCl2NO2/c1-21-14-7-6-11(18)9-12(17(14)23)15(22)8-5-10-3-2-4-13(19)16(10)20/h2-9H,1H3,(H,21,23)
InChIKeyMFZMNRDZDHTFGX-UHFFFAOYSA-N
XLogP5.05
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.10
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[3-(2-bromophenyl)prop-2-enoyl]-7-(ethylamino)cyclohepta-2,4,6-trien-1-one
CID 71966539
3-(2,3-dichlorophenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 4851047
(E)-3-(2,3-dichlorophenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 7947478
(Z)-3-(2,3-dichlorophenyl)prop-2-enoic acid
CID 2412390
2-[4-bromo-2-[(E)-3-(2-chloro-3-methylphenyl)prop-2-enoyl]phenoxy]acetamide
CID 89402271
2-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]-7-(methylamino)cyclohepta-2,4,6-trien-1-one
CID 24824998
(E)-3-(2,3-dichlorophenyl)prop-2-enoate
CID 2063719
3-(2,3-dichlorophenyl)-1-(4-iodophenyl)prop-2-en-1-one
CID 3472097
2-[4-bromo-2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]phenoxy]acetamide
CID 52920562
5-bromo-N-formyl-2-(methylamino)benzamide
CID 156568788
(E)-1,3-bis(2-chlorophenyl)prop-2-en-1-one
CID 5388429
N-(4-bromo-2-fluorophenyl)-3-(2-chlorophenyl)prop-2-enamide
CID 4156225

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[3-(2,3-dichlorophenyl)prop-2-enoyl]-7-(methylamino)cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 4-bromo-2-[3-(2,3-dichlorophenyl)prop-2-enoyl]-7-(methylamino)cyclohepta-2,4,6-trien-1-one (CID 71966552) is 4-bromo-2-[3-(2,3-dichlorophenyl)prop-2-enoyl]-7-(methylamino)cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 4-bromo-2-[3-(2,3-dichlorophenyl)prop-2-enoyl]-7-(methylamino)cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 4-bromo-2-[3-(2,3-dichlorophenyl)prop-2-enoyl]-7-(methylamino)cyclohepta-2,4,6-trien-1-one is CNc1ccc(Br)cc(C(=O)C=Cc2cccc(Cl)c2Cl)c1=O.
What is the InChIKey of 4-bromo-2-[3-(2,3-dichlorophenyl)prop-2-enoyl]-7-(methylamino)cyclohepta-2,4,6-trien-1-one?
The InChIKey is MFZMNRDZDHTFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrCl2NO2/c1-21-14-7-6-11(18)9-12(17(14)23)15(22)8-5-10-3-2-4-13(19)16(10)20/h2-9H,1H3,(H,21,23).
What are the key properties of 4-bromo-2-[3-(2,3-dichlorophenyl)prop-2-enoyl]-7-(methylamino)cyclohepta-2,4,6-trien-1-one?
4-bromo-2-[3-(2,3-dichlorophenyl)prop-2-enoyl]-7-(methylamino)cyclohepta-2,4,6-trien-1-one has a molecular weight of 413.10 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[3-(2,3-dichlorophenyl)prop-2-enoyl]-7-(methylamino)cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 71966552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).