1-(1-bromocyclohexa-2,4-dien-1-yl)-2,3-dihydropyrrole

C10H12BrN — CID 139880349

IUPAC1-(1-bromocyclohexa-2,4-dien-1-yl)-2,3-dihydropyrrole
SMILESBrC1(N2C=CCC2)C=CC=CC1
InChIInChI=1S/C10H12BrN/c11-10(6-2-1-3-7-10)12-8-4-5-9-12/h1-4,6,8H,5,7,9H2
InChIKeyWOGOPBMGTBFWGT-UHFFFAOYSA-N
MW226.12 g/mol
LogP2.81
Rot. Bonds1

About 1-(1-bromocyclohexa-2,4-dien-1-yl)-2,3-dihydropyrrole

1-(1-bromocyclohexa-2,4-dien-1-yl)-2,3-dihydropyrrole (PubChem CID 139880349) has the molecular formula C10H12BrN and a molecular weight of 226.12 g/mol. Its IUPAC name is 1-(1-bromocyclohexa-2,4-dien-1-yl)-2,3-dihydropyrrole.

Molecular Properties

Compound Name1-(1-bromocyclohexa-2,4-dien-1-yl)-2,3-dihydropyrrole
PubChem CID139880349
Molecular FormulaC10H12BrN
Molecular Weight226.12 g/mol
Exact Mass225.02
IUPAC Name1-(1-bromocyclohexa-2,4-dien-1-yl)-2,3-dihydropyrrole
SMILESBrC1(N2C=CCC2)C=CC=CC1
InChIInChI=1S/C10H12BrN/c11-10(6-2-1-3-7-10)12-8-4-5-9-12/h1-4,6,8H,5,7,9H2
InChIKeyWOGOPBMGTBFWGT-UHFFFAOYSA-N
XLogP2.81
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.12
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-bromocyclohexa-2,4-dien-1-yl)-2,3-dihydropyrrole?
The IUPAC name of 1-(1-bromocyclohexa-2,4-dien-1-yl)-2,3-dihydropyrrole (CID 139880349) is 1-(1-bromocyclohexa-2,4-dien-1-yl)-2,3-dihydropyrrole.
What is the SMILES notation for 1-(1-bromocyclohexa-2,4-dien-1-yl)-2,3-dihydropyrrole?
The canonical SMILES for 1-(1-bromocyclohexa-2,4-dien-1-yl)-2,3-dihydropyrrole is BrC1(N2C=CCC2)C=CC=CC1.
What is the InChIKey of 1-(1-bromocyclohexa-2,4-dien-1-yl)-2,3-dihydropyrrole?
The InChIKey is WOGOPBMGTBFWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN/c11-10(6-2-1-3-7-10)12-8-4-5-9-12/h1-4,6,8H,5,7,9H2.
What are the key properties of 1-(1-bromocyclohexa-2,4-dien-1-yl)-2,3-dihydropyrrole?
1-(1-bromocyclohexa-2,4-dien-1-yl)-2,3-dihydropyrrole has a molecular weight of 226.12 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromocyclohexa-2,4-dien-1-yl)-2,3-dihydropyrrole is sourced from PubChem (CID 139880349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).