3-(4-bromocyclohexa-2,4-dien-1-yl)-2-methyl-1,2-dihydropyrrol-5-one

C11H12BrNO — CID 143515008

IUPAC3-(4-bromocyclohexa-2,4-dien-1-yl)-2-methyl-1,2-dihydropyrrol-5-one
SMILESCC1NC(=O)C=C1C1C=CC(Br)=CC1
InChIInChI=1S/C11H12BrNO/c1-7-10(6-11(14)13-7)8-2-4-9(12)5-3-8/h2,4-8H,3H2,1H3,(H,13,14)
InChIKeyMEKDXAUQBAVRCZ-UHFFFAOYSA-N
MW254.13 g/mol
LogP2.29
Rot. Bonds1

About 3-(4-bromocyclohexa-2,4-dien-1-yl)-2-methyl-1,2-dihydropyrrol-5-one

3-(4-bromocyclohexa-2,4-dien-1-yl)-2-methyl-1,2-dihydropyrrol-5-one (PubChem CID 143515008) has the molecular formula C11H12BrNO and a molecular weight of 254.13 g/mol. Its IUPAC name is 3-(4-bromocyclohexa-2,4-dien-1-yl)-2-methyl-1,2-dihydropyrrol-5-one.

Molecular Properties

Compound Name3-(4-bromocyclohexa-2,4-dien-1-yl)-2-methyl-1,2-dihydropyrrol-5-one
PubChem CID143515008
Molecular FormulaC11H12BrNO
Molecular Weight254.13 g/mol
Exact Mass253.01
IUPAC Name3-(4-bromocyclohexa-2,4-dien-1-yl)-2-methyl-1,2-dihydropyrrol-5-one
SMILESCC1NC(=O)C=C1C1C=CC(Br)=CC1
InChIInChI=1S/C11H12BrNO/c1-7-10(6-11(14)13-7)8-2-4-9(12)5-3-8/h2,4-8H,3H2,1H3,(H,13,14)
InChIKeyMEKDXAUQBAVRCZ-UHFFFAOYSA-N
XLogP2.29
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-bromo-4-(4-bromocyclohexa-2,4-dien-1-yl)benzene
CID 71134577
5-(4-bromocyclohexa-2,4-dien-1-yl)pyrrolidin-2-one
CID 165110471
2-bromo-5-iodocyclohexa-1,3-diene
CID 118458200
(2R)-2-methyl-3-sulfanyl-1,2-dihydropyrrol-5-one
CID 142677150
methyl 4-bromocyclohexa-2,4-diene-1-sulfonate
CID 146837560
4-bromocyclohexa-2,4-diene-1-sulfonic acid
CID 163532712
(2S)-3-methoxy-2-methyl-1,2-dihydropyrrol-5-one
CID 10909584
4-bromocyclohexa-2,4-diene-1-carbonitrile
CID 122535924
2-bromo-5-ethenylcyclohexa-1,3-diene
CID 90773637
3-(4-bromocyclohexa-2,4-dien-1-yl)prop-2-enoic acid
CID 66915482
2-bromo-5,5-dimethylcyclohexa-1,3-diene
CID 101127342
5-bromo-1,3,3a,7a-tetrahydroinden-2-one
CID 58169778

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromocyclohexa-2,4-dien-1-yl)-2-methyl-1,2-dihydropyrrol-5-one?
The IUPAC name of 3-(4-bromocyclohexa-2,4-dien-1-yl)-2-methyl-1,2-dihydropyrrol-5-one (CID 143515008) is 3-(4-bromocyclohexa-2,4-dien-1-yl)-2-methyl-1,2-dihydropyrrol-5-one.
What is the SMILES notation for 3-(4-bromocyclohexa-2,4-dien-1-yl)-2-methyl-1,2-dihydropyrrol-5-one?
The canonical SMILES for 3-(4-bromocyclohexa-2,4-dien-1-yl)-2-methyl-1,2-dihydropyrrol-5-one is CC1NC(=O)C=C1C1C=CC(Br)=CC1.
What is the InChIKey of 3-(4-bromocyclohexa-2,4-dien-1-yl)-2-methyl-1,2-dihydropyrrol-5-one?
The InChIKey is MEKDXAUQBAVRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO/c1-7-10(6-11(14)13-7)8-2-4-9(12)5-3-8/h2,4-8H,3H2,1H3,(H,13,14).
What are the key properties of 3-(4-bromocyclohexa-2,4-dien-1-yl)-2-methyl-1,2-dihydropyrrol-5-one?
3-(4-bromocyclohexa-2,4-dien-1-yl)-2-methyl-1,2-dihydropyrrol-5-one has a molecular weight of 254.13 g/mol, XLogP of 2.29, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromocyclohexa-2,4-dien-1-yl)-2-methyl-1,2-dihydropyrrol-5-one is sourced from PubChem (CID 143515008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).