5-[(5-bromo-1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carbaldehyde

C10H9BrN2O — CID 11550588

IUPAC5-[(5-bromo-1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carbaldehyde
SMILESO=Cc1ccc(Cc2ccc(Br)[nH]2)[nH]1
InChIInChI=1S/C10H9BrN2O/c11-10-4-3-8(13-10)5-7-1-2-9(6-14)12-7/h1-4,6,12-13H,5H2
InChIKeyVDMQLAIEVAQDNU-UHFFFAOYSA-N
MW253.10 g/mol
LogP2.51
Rot. Bonds3

About 5-[(5-bromo-1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carbaldehyde

5-[(5-bromo-1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carbaldehyde (PubChem CID 11550588) has the molecular formula C10H9BrN2O and a molecular weight of 253.10 g/mol. Its IUPAC name is 5-[(5-bromo-1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name5-[(5-bromo-1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carbaldehyde
PubChem CID11550588
Molecular FormulaC10H9BrN2O
Molecular Weight253.10 g/mol
Exact Mass251.99
IUPAC Name5-[(5-bromo-1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carbaldehyde
SMILESO=Cc1ccc(Cc2ccc(Br)[nH]2)[nH]1
InChIInChI=1S/C10H9BrN2O/c11-10-4-3-8(13-10)5-7-1-2-9(6-14)12-7/h1-4,6,12-13H,5H2
InChIKeyVDMQLAIEVAQDNU-UHFFFAOYSA-N
XLogP2.51
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.10
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 5-[(5-bromo-1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carbaldehyde (CID 11550588) is 5-[(5-bromo-1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 5-[(5-bromo-1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 5-[(5-bromo-1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carbaldehyde is O=Cc1ccc(Cc2ccc(Br)[nH]2)[nH]1.
What is the InChIKey of 5-[(5-bromo-1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carbaldehyde?
The InChIKey is VDMQLAIEVAQDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O/c11-10-4-3-8(13-10)5-7-1-2-9(6-14)12-7/h1-4,6,12-13H,5H2.
What are the key properties of 5-[(5-bromo-1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carbaldehyde?
5-[(5-bromo-1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carbaldehyde has a molecular weight of 253.10 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 11550588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).