4-bromo-5-butan-2-yl-1,2-dimethylpyrrole-3-carbaldehyde

C11H16BrNO — CID 91672738

IUPAC4-bromo-5-butan-2-yl-1,2-dimethylpyrrole-3-carbaldehyde
SMILESCCC(C)c1c(Br)c(C=O)c(C)n1C
InChIInChI=1S/C11H16BrNO/c1-5-7(2)11-10(12)9(6-14)8(3)13(11)4/h6-7H,5H2,1-4H3
InChIKeyDLMMUHKVPNWZMH-UHFFFAOYSA-N
MW258.16 g/mol
LogP3.42
Rot. Bonds3

About 4-bromo-5-butan-2-yl-1,2-dimethylpyrrole-3-carbaldehyde

4-bromo-5-butan-2-yl-1,2-dimethylpyrrole-3-carbaldehyde (PubChem CID 91672738) has the molecular formula C11H16BrNO and a molecular weight of 258.16 g/mol. Its IUPAC name is 4-bromo-5-butan-2-yl-1,2-dimethylpyrrole-3-carbaldehyde.

Molecular Properties

Compound Name4-bromo-5-butan-2-yl-1,2-dimethylpyrrole-3-carbaldehyde
PubChem CID91672738
Molecular FormulaC11H16BrNO
Molecular Weight258.16 g/mol
Exact Mass257.04
IUPAC Name4-bromo-5-butan-2-yl-1,2-dimethylpyrrole-3-carbaldehyde
SMILESCCC(C)c1c(Br)c(C=O)c(C)n1C
InChIInChI=1S/C11H16BrNO/c1-5-7(2)11-10(12)9(6-14)8(3)13(11)4/h6-7H,5H2,1-4H3
InChIKeyDLMMUHKVPNWZMH-UHFFFAOYSA-N
XLogP3.42
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.16
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-butan-2-yl-1,2-dimethylpyrrole-3-carbaldehyde?
The IUPAC name of 4-bromo-5-butan-2-yl-1,2-dimethylpyrrole-3-carbaldehyde (CID 91672738) is 4-bromo-5-butan-2-yl-1,2-dimethylpyrrole-3-carbaldehyde.
What is the SMILES notation for 4-bromo-5-butan-2-yl-1,2-dimethylpyrrole-3-carbaldehyde?
The canonical SMILES for 4-bromo-5-butan-2-yl-1,2-dimethylpyrrole-3-carbaldehyde is CCC(C)c1c(Br)c(C=O)c(C)n1C.
What is the InChIKey of 4-bromo-5-butan-2-yl-1,2-dimethylpyrrole-3-carbaldehyde?
The InChIKey is DLMMUHKVPNWZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO/c1-5-7(2)11-10(12)9(6-14)8(3)13(11)4/h6-7H,5H2,1-4H3.
What are the key properties of 4-bromo-5-butan-2-yl-1,2-dimethylpyrrole-3-carbaldehyde?
4-bromo-5-butan-2-yl-1,2-dimethylpyrrole-3-carbaldehyde has a molecular weight of 258.16 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-butan-2-yl-1,2-dimethylpyrrole-3-carbaldehyde is sourced from PubChem (CID 91672738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).