1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrrol-3-yl]ethanone

C14H14BrNO2 — CID 79106520

IUPAC1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrrol-3-yl]ethanone
SMILESCOc1ccc(Br)cc1Cn1ccc(C(C)=O)c1
InChIInChI=1S/C14H14BrNO2/c1-10(17)11-5-6-16(8-11)9-12-7-13(15)3-4-14(12)18-2/h3-8H,9H2,1-2H3
InChIKeyLTZCWPILVPBJJL-UHFFFAOYSA-N
MW308.18 g/mol
LogP3.51
Rot. Bonds4

About 1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrrol-3-yl]ethanone

1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrrol-3-yl]ethanone (PubChem CID 79106520) has the molecular formula C14H14BrNO2 and a molecular weight of 308.18 g/mol. Its IUPAC name is 1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrrol-3-yl]ethanone
PubChem CID79106520
Molecular FormulaC14H14BrNO2
Molecular Weight308.18 g/mol
Exact Mass307.02
IUPAC Name1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrrol-3-yl]ethanone
SMILESCOc1ccc(Br)cc1Cn1ccc(C(C)=O)c1
InChIInChI=1S/C14H14BrNO2/c1-10(17)11-5-6-16(8-11)9-12-7-13(15)3-4-14(12)18-2/h3-8H,9H2,1-2H3
InChIKeyLTZCWPILVPBJJL-UHFFFAOYSA-N
XLogP3.51
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrrol-3-yl]propan-1-ol
CID 79105735
5-[(3-acetylpyrrol-1-yl)methyl]-2-methoxybenzonitrile
CID 79107365
5-[(3-acetylpyrrol-1-yl)methyl]-7-bromo-1,4-dihydroquinoxaline-2,3-dione
CID 139812210
1-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrol-3-yl]ethanone
CID 79107568
1-[4-bromo-2-[(5-bromo-2-methoxyphenyl)methoxy]phenyl]ethanone
CID 102948039
1-[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]ethanone
CID 43233068
2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid
CID 62311881
2-(5-acetyl-2-methoxyphenyl)-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylacetamide
CID 31152699
1-[3-[(5-bromo-2-methoxyphenyl)methoxy]phenyl]ethanone
CID 55399315
1-[3-[(5-bromo-2-fluorophenoxy)methyl]-4-methoxyphenyl]ethanone
CID 115918445
1-[(3,4-dimethoxyphenyl)methyl]pyrrole-3-carboxylic acid
CID 79103442
1-[(5-acetyl-2-methoxyphenyl)methyl]-3-bromopyridin-2-one
CID 114760634

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrrol-3-yl]ethanone?
The IUPAC name of 1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrrol-3-yl]ethanone (CID 79106520) is 1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrrol-3-yl]ethanone is COc1ccc(Br)cc1Cn1ccc(C(C)=O)c1.
What is the InChIKey of 1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrrol-3-yl]ethanone?
The InChIKey is LTZCWPILVPBJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2/c1-10(17)11-5-6-16(8-11)9-12-7-13(15)3-4-14(12)18-2/h3-8H,9H2,1-2H3.
What are the key properties of 1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrrol-3-yl]ethanone?
1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrrol-3-yl]ethanone has a molecular weight of 308.18 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrrol-3-yl]ethanone is sourced from PubChem (CID 79106520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).