5-[(4,5-dibromo-1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carbaldehyde

C10H8Br2N2O — CID 11609648

IUPAC5-[(4,5-dibromo-1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carbaldehyde
SMILESO=Cc1ccc(Cc2cc(Br)c(Br)[nH]2)[nH]1
InChIInChI=1S/C10H8Br2N2O/c11-9-4-8(14-10(9)12)3-6-1-2-7(5-15)13-6/h1-2,4-5,13-14H,3H2
InChIKeyKZZLEMQTOXPPIV-UHFFFAOYSA-N
MW332.00 g/mol
LogP3.27
Rot. Bonds3

About 5-[(4,5-dibromo-1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carbaldehyde

5-[(4,5-dibromo-1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carbaldehyde (PubChem CID 11609648) has the molecular formula C10H8Br2N2O and a molecular weight of 332.00 g/mol. Its IUPAC name is 5-[(4,5-dibromo-1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name5-[(4,5-dibromo-1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carbaldehyde
PubChem CID11609648
Molecular FormulaC10H8Br2N2O
Molecular Weight332.00 g/mol
Exact Mass329.90
IUPAC Name5-[(4,5-dibromo-1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carbaldehyde
SMILESO=Cc1ccc(Cc2cc(Br)c(Br)[nH]2)[nH]1
InChIInChI=1S/C10H8Br2N2O/c11-9-4-8(14-10(9)12)3-6-1-2-7(5-15)13-6/h1-2,4-5,13-14H,3H2
InChIKeyKZZLEMQTOXPPIV-UHFFFAOYSA-N
XLogP3.27
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.00
LogP ≤ 53.27
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-[(4,5-dibromo-1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 5-[(4,5-dibromo-1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carbaldehyde (CID 11609648) is 5-[(4,5-dibromo-1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 5-[(4,5-dibromo-1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 5-[(4,5-dibromo-1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carbaldehyde is O=Cc1ccc(Cc2cc(Br)c(Br)[nH]2)[nH]1.
What is the InChIKey of 5-[(4,5-dibromo-1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carbaldehyde?
The InChIKey is KZZLEMQTOXPPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Br2N2O/c11-9-4-8(14-10(9)12)3-6-1-2-7(5-15)13-6/h1-2,4-5,13-14H,3H2.
What are the key properties of 5-[(4,5-dibromo-1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carbaldehyde?
5-[(4,5-dibromo-1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carbaldehyde has a molecular weight of 332.00 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,5-dibromo-1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 11609648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).