3-(bromomethyl)-2,4-dimethyl-1H-pyrrole

C7H10BrN — CID 119093345

IUPAC3-(bromomethyl)-2,4-dimethyl-1H-pyrrole
SMILESCc1c[nH]c(C)c1CBr
InChIInChI=1S/C7H10BrN/c1-5-4-9-6(2)7(5)3-8/h4,9H,3H2,1-2H3
InChIKeyDOBAOMNIHDVYBO-UHFFFAOYSA-N
MW188.07 g/mol
LogP2.53
Rot. Bonds1

About 3-(bromomethyl)-2,4-dimethyl-1H-pyrrole

3-(bromomethyl)-2,4-dimethyl-1H-pyrrole (PubChem CID 119093345) has the molecular formula C7H10BrN and a molecular weight of 188.07 g/mol. Its IUPAC name is 3-(bromomethyl)-2,4-dimethyl-1H-pyrrole.

Molecular Properties

Compound Name3-(bromomethyl)-2,4-dimethyl-1H-pyrrole
PubChem CID119093345
Molecular FormulaC7H10BrN
Molecular Weight188.07 g/mol
Exact Mass187.00
IUPAC Name3-(bromomethyl)-2,4-dimethyl-1H-pyrrole
SMILESCc1c[nH]c(C)c1CBr
InChIInChI=1S/C7H10BrN/c1-5-4-9-6(2)7(5)3-8/h4,9H,3H2,1-2H3
InChIKeyDOBAOMNIHDVYBO-UHFFFAOYSA-N
XLogP2.53
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.07
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-2,4-dimethyl-1H-pyrrole?
The IUPAC name of 3-(bromomethyl)-2,4-dimethyl-1H-pyrrole (CID 119093345) is 3-(bromomethyl)-2,4-dimethyl-1H-pyrrole.
What is the SMILES notation for 3-(bromomethyl)-2,4-dimethyl-1H-pyrrole?
The canonical SMILES for 3-(bromomethyl)-2,4-dimethyl-1H-pyrrole is Cc1c[nH]c(C)c1CBr.
What is the InChIKey of 3-(bromomethyl)-2,4-dimethyl-1H-pyrrole?
The InChIKey is DOBAOMNIHDVYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrN/c1-5-4-9-6(2)7(5)3-8/h4,9H,3H2,1-2H3.
What are the key properties of 3-(bromomethyl)-2,4-dimethyl-1H-pyrrole?
3-(bromomethyl)-2,4-dimethyl-1H-pyrrole has a molecular weight of 188.07 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-2,4-dimethyl-1H-pyrrole is sourced from PubChem (CID 119093345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).