3-(bromomethyl)-1-methyl-2,3-dihydropyrrole

C6H10BrN — CID 161469414

IUPAC3-(bromomethyl)-1-methyl-2,3-dihydropyrrole
SMILESCN1C=CC(CBr)C1
InChIInChI=1S/C6H10BrN/c1-8-3-2-6(4-7)5-8/h2-3,6H,4-5H2,1H3
InChIKeyJSDPHCQIBYFNKM-UHFFFAOYSA-N
MW176.06 g/mol
LogP1.46
Rot. Bonds1

About 3-(bromomethyl)-1-methyl-2,3-dihydropyrrole

3-(bromomethyl)-1-methyl-2,3-dihydropyrrole (PubChem CID 161469414) has the molecular formula C6H10BrN and a molecular weight of 176.06 g/mol. Its IUPAC name is 3-(bromomethyl)-1-methyl-2,3-dihydropyrrole.

Molecular Properties

Compound Name3-(bromomethyl)-1-methyl-2,3-dihydropyrrole
PubChem CID161469414
Molecular FormulaC6H10BrN
Molecular Weight176.06 g/mol
Exact Mass175.00
IUPAC Name3-(bromomethyl)-1-methyl-2,3-dihydropyrrole
SMILESCN1C=CC(CBr)C1
InChIInChI=1S/C6H10BrN/c1-8-3-2-6(4-7)5-8/h2-3,6H,4-5H2,1H3
InChIKeyJSDPHCQIBYFNKM-UHFFFAOYSA-N
XLogP1.46
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.06
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-Bromopropyl)-2,3-dihydropyrrole;hydrobromide
CID 67211813
1-(3-Bromopropyl)-2,3-dihydropyrrole
CID 67211814
1,3-Dimethyl-2,3-dihydropyrrole
CID 68226312
2-Bromo-1-methyl-2,3-dihydropyrrole
CID 123139844
3-Bromo-1-methyl-2,3-dihydropyrrole
CID 123346178
1-(Bromomethyl)-2,3-dihydropyrrole
CID 139880278
1-(1-Bromoethyl)-2,3-dihydropyrrole
CID 139880323
(3S)-1,1,3-trimethyl-2,3-dihydropyrrol-1-ium
CID 163906586
2-bromo-1,4-dimethyl-3,4-dihydro-2H-pyridine
CID 166762681
1-ethyl-4-(tribromomethyl)-4H-pyridine
CID 12365966
CID 177568674
CID 177568674

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-1-methyl-2,3-dihydropyrrole?
The IUPAC name of 3-(bromomethyl)-1-methyl-2,3-dihydropyrrole (CID 161469414) is 3-(bromomethyl)-1-methyl-2,3-dihydropyrrole.
What is the SMILES notation for 3-(bromomethyl)-1-methyl-2,3-dihydropyrrole?
The canonical SMILES for 3-(bromomethyl)-1-methyl-2,3-dihydropyrrole is CN1C=CC(CBr)C1.
What is the InChIKey of 3-(bromomethyl)-1-methyl-2,3-dihydropyrrole?
The InChIKey is JSDPHCQIBYFNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10BrN/c1-8-3-2-6(4-7)5-8/h2-3,6H,4-5H2,1H3.
What are the key properties of 3-(bromomethyl)-1-methyl-2,3-dihydropyrrole?
3-(bromomethyl)-1-methyl-2,3-dihydropyrrole has a molecular weight of 176.06 g/mol, XLogP of 1.46, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-1-methyl-2,3-dihydropyrrole is sourced from PubChem (CID 161469414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).