5-bromo-2-(4-methoxyanilino)cyclohepta-2,4,6-trien-1-one

C14H12BrNO2 — CID 101076914

IUPAC5-bromo-2-(4-methoxyanilino)cyclohepta-2,4,6-trien-1-one
SMILESCOc1ccc(Nc2ccc(Br)ccc2=O)cc1
InChIInChI=1S/C14H12BrNO2/c1-18-12-6-4-11(5-7-12)16-13-8-2-10(15)3-9-14(13)17/h2-9H,1H3,(H,16,17)
InChIKeyHWNZCQIIDXZLHD-UHFFFAOYSA-N
MW306.16 g/mol
LogP3.56
Rot. Bonds3

About 5-bromo-2-(4-methoxyanilino)cyclohepta-2,4,6-trien-1-one

5-bromo-2-(4-methoxyanilino)cyclohepta-2,4,6-trien-1-one (PubChem CID 101076914) has the molecular formula C14H12BrNO2 and a molecular weight of 306.16 g/mol. Its IUPAC name is 5-bromo-2-(4-methoxyanilino)cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name5-bromo-2-(4-methoxyanilino)cyclohepta-2,4,6-trien-1-one
PubChem CID101076914
Molecular FormulaC14H12BrNO2
Molecular Weight306.16 g/mol
Exact Mass305.01
IUPAC Name5-bromo-2-(4-methoxyanilino)cyclohepta-2,4,6-trien-1-one
SMILESCOc1ccc(Nc2ccc(Br)ccc2=O)cc1
InChIInChI=1S/C14H12BrNO2/c1-18-12-6-4-11(5-7-12)16-13-8-2-10(15)3-9-14(13)17/h2-9H,1H3,(H,16,17)
InChIKeyHWNZCQIIDXZLHD-UHFFFAOYSA-N
XLogP3.56
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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(2S)-2-(4-bromophenoxy)-N-(4-methoxyphenyl)propanamide
CID 7899999
N-(4-bromophenyl)-2-(4-methoxyphenoxy)propanamide
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N-(4-bromophenyl)-3-methoxyaniline
CID 54467433
N'-(4-bromo-2-methylphenyl)-N-(4-methoxyphenyl)propanediamide
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CID 91621943

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-methoxyanilino)cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 5-bromo-2-(4-methoxyanilino)cyclohepta-2,4,6-trien-1-one (CID 101076914) is 5-bromo-2-(4-methoxyanilino)cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 5-bromo-2-(4-methoxyanilino)cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 5-bromo-2-(4-methoxyanilino)cyclohepta-2,4,6-trien-1-one is COc1ccc(Nc2ccc(Br)ccc2=O)cc1.
What is the InChIKey of 5-bromo-2-(4-methoxyanilino)cyclohepta-2,4,6-trien-1-one?
The InChIKey is HWNZCQIIDXZLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO2/c1-18-12-6-4-11(5-7-12)16-13-8-2-10(15)3-9-14(13)17/h2-9H,1H3,(H,16,17).
What are the key properties of 5-bromo-2-(4-methoxyanilino)cyclohepta-2,4,6-trien-1-one?
5-bromo-2-(4-methoxyanilino)cyclohepta-2,4,6-trien-1-one has a molecular weight of 306.16 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-methoxyanilino)cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 101076914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).