5-[(5-bromo-1H-pyrrol-2-yl)-(2,4,6-trimethylphenyl)methyl]-1H-pyrrole-2-carbaldehyde

C19H19BrN2O — CID 11689245

IUPAC5-[(5-bromo-1H-pyrrol-2-yl)-(2,4,6-trimethylphenyl)methyl]-1H-pyrrole-2-carbaldehyde
SMILESCc1cc(C)c(C(c2ccc(Br)[nH]2)c2ccc(C=O)[nH]2)c(C)c1
InChIInChI=1S/C19H19BrN2O/c1-11-8-12(2)18(13(3)9-11)19(16-6-7-17(20)22-16)15-5-4-14(10-23)21-15/h4-10,19,21-22H,1-3H3
InChIKeyPOBWGIJCUKLNJO-UHFFFAOYSA-N
MW371.28 g/mol
LogP5.02
Rot. Bonds4

About 5-[(5-bromo-1H-pyrrol-2-yl)-(2,4,6-trimethylphenyl)methyl]-1H-pyrrole-2-carbaldehyde

5-[(5-bromo-1H-pyrrol-2-yl)-(2,4,6-trimethylphenyl)methyl]-1H-pyrrole-2-carbaldehyde (PubChem CID 11689245) has the molecular formula C19H19BrN2O and a molecular weight of 371.28 g/mol. Its IUPAC name is 5-[(5-bromo-1H-pyrrol-2-yl)-(2,4,6-trimethylphenyl)methyl]-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name5-[(5-bromo-1H-pyrrol-2-yl)-(2,4,6-trimethylphenyl)methyl]-1H-pyrrole-2-carbaldehyde
PubChem CID11689245
Molecular FormulaC19H19BrN2O
Molecular Weight371.28 g/mol
Exact Mass370.07
IUPAC Name5-[(5-bromo-1H-pyrrol-2-yl)-(2,4,6-trimethylphenyl)methyl]-1H-pyrrole-2-carbaldehyde
SMILESCc1cc(C)c(C(c2ccc(Br)[nH]2)c2ccc(C=O)[nH]2)c(C)c1
InChIInChI=1S/C19H19BrN2O/c1-11-8-12(2)18(13(3)9-11)19(16-6-7-17(20)22-16)15-5-4-14(10-23)21-15/h4-10,19,21-22H,1-3H3
InChIKeyPOBWGIJCUKLNJO-UHFFFAOYSA-N
XLogP5.02
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.28
LogP ≤ 55.02
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)-(2,4,6-trimethylphenyl)methyl]-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 5-[(5-bromo-1H-pyrrol-2-yl)-(2,4,6-trimethylphenyl)methyl]-1H-pyrrole-2-carbaldehyde (CID 11689245) is 5-[(5-bromo-1H-pyrrol-2-yl)-(2,4,6-trimethylphenyl)methyl]-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 5-[(5-bromo-1H-pyrrol-2-yl)-(2,4,6-trimethylphenyl)methyl]-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 5-[(5-bromo-1H-pyrrol-2-yl)-(2,4,6-trimethylphenyl)methyl]-1H-pyrrole-2-carbaldehyde is Cc1cc(C)c(C(c2ccc(Br)[nH]2)c2ccc(C=O)[nH]2)c(C)c1.
What is the InChIKey of 5-[(5-bromo-1H-pyrrol-2-yl)-(2,4,6-trimethylphenyl)methyl]-1H-pyrrole-2-carbaldehyde?
The InChIKey is POBWGIJCUKLNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O/c1-11-8-12(2)18(13(3)9-11)19(16-6-7-17(20)22-16)15-5-4-14(10-23)21-15/h4-10,19,21-22H,1-3H3.
What are the key properties of 5-[(5-bromo-1H-pyrrol-2-yl)-(2,4,6-trimethylphenyl)methyl]-1H-pyrrole-2-carbaldehyde?
5-[(5-bromo-1H-pyrrol-2-yl)-(2,4,6-trimethylphenyl)methyl]-1H-pyrrole-2-carbaldehyde has a molecular weight of 371.28 g/mol, XLogP of 5.02, 4 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)-(2,4,6-trimethylphenyl)methyl]-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 11689245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).