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

C17H14BrNO2 — CID 71966616

IUPAC2-[3-(2-bromophenyl)prop-2-enoyl]-7-(methylamino)cyclohepta-2,4,6-trien-1-one
SMILESCNc1ccccc(C(=O)C=Cc2ccccc2Br)c1=O
InChIInChI=1S/C17H14BrNO2/c1-19-15-9-5-3-7-13(17(15)21)16(20)11-10-12-6-2-4-8-14(12)18/h2-11H,1H3,(H,19,21)
InChIKeyRZWNIEVRGRWJNM-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.75
Rot. Bonds4

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

2-[3-(2-bromophenyl)prop-2-enoyl]-7-(methylamino)cyclohepta-2,4,6-trien-1-one (PubChem CID 71966616) has the molecular formula C17H14BrNO2 and a molecular weight of 344.21 g/mol. Its IUPAC name is 2-[3-(2-bromophenyl)prop-2-enoyl]-7-(methylamino)cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-[3-(2-bromophenyl)prop-2-enoyl]-7-(methylamino)cyclohepta-2,4,6-trien-1-one
PubChem CID71966616
Molecular FormulaC17H14BrNO2
Molecular Weight344.21 g/mol
Exact Mass343.02
IUPAC Name2-[3-(2-bromophenyl)prop-2-enoyl]-7-(methylamino)cyclohepta-2,4,6-trien-1-one
SMILESCNc1ccccc(C(=O)C=Cc2ccccc2Br)c1=O
InChIInChI=1S/C17H14BrNO2/c1-19-15-9-5-3-7-13(17(15)21)16(20)11-10-12-6-2-4-8-14(12)18/h2-11H,1H3,(H,19,21)
InChIKeyRZWNIEVRGRWJNM-UHFFFAOYSA-N
XLogP3.75
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.75
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

2-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]-7-(methylamino)cyclohepta-2,4,6-trien-1-one
CID 24824998
2-(methylamino)-7-[(E)-3-pyridin-4-ylprop-2-enoyl]cyclohepta-2,4,6-trien-1-one
CID 24824996
4-bromo-2-[3-(2-bromophenyl)prop-2-enoyl]-7-(ethylamino)cyclohepta-2,4,6-trien-1-one
CID 71966539
2-(ethylamino)-7-[3-(2-methylphenyl)prop-2-enoyl]cyclohepta-2,4,6-trien-1-one
CID 71966586
4-bromo-2-[3-(2,3-dichlorophenyl)prop-2-enoyl]-7-(methylamino)cyclohepta-2,4,6-trien-1-one
CID 71966552
(E)-3-(2-bromophenyl)-N-methylprop-2-enamide
CID 47099867
(E)-1-(2-bromophenyl)-3-(2-trimethylsilylphenyl)prop-2-en-1-one
CID 153319984
methyl 2-[(Z)-2-(2-bromophenyl)ethenyl]benzoate
CID 14690852
2-[3-(2,3-dimethoxyphenyl)prop-2-enoyl]-7-(ethylamino)cyclohepta-2,4,6-trien-1-one
CID 71966585
(E)-3-(2-bromophenyl)prop-2-enoic acid
CID 688321
(E)-3-(4-chlorophenyl)-1-[2-(methylamino)phenyl]prop-2-en-1-one
CID 132918811
2-[2-(2-bromophenyl)ethenyl]benzoic acid
CID 54475842

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-bromophenyl)prop-2-enoyl]-7-(methylamino)cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-[3-(2-bromophenyl)prop-2-enoyl]-7-(methylamino)cyclohepta-2,4,6-trien-1-one (CID 71966616) is 2-[3-(2-bromophenyl)prop-2-enoyl]-7-(methylamino)cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-[3-(2-bromophenyl)prop-2-enoyl]-7-(methylamino)cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-[3-(2-bromophenyl)prop-2-enoyl]-7-(methylamino)cyclohepta-2,4,6-trien-1-one is CNc1ccccc(C(=O)C=Cc2ccccc2Br)c1=O.
What is the InChIKey of 2-[3-(2-bromophenyl)prop-2-enoyl]-7-(methylamino)cyclohepta-2,4,6-trien-1-one?
The InChIKey is RZWNIEVRGRWJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO2/c1-19-15-9-5-3-7-13(17(15)21)16(20)11-10-12-6-2-4-8-14(12)18/h2-11H,1H3,(H,19,21).
What are the key properties of 2-[3-(2-bromophenyl)prop-2-enoyl]-7-(methylamino)cyclohepta-2,4,6-trien-1-one?
2-[3-(2-bromophenyl)prop-2-enoyl]-7-(methylamino)cyclohepta-2,4,6-trien-1-one has a molecular weight of 344.21 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-bromophenyl)prop-2-enoyl]-7-(methylamino)cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 71966616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).