1-[(2R)-butan-2-yl]-5-propylpyrrole-2-carbaldehyde

C12H19NO — CID 100793040

IUPAC1-[(2R)-butan-2-yl]-5-propylpyrrole-2-carbaldehyde
SMILESCCCc1ccc(C=O)n1[C@H](C)CC
InChIInChI=1S/C12H19NO/c1-4-6-11-7-8-12(9-14)13(11)10(3)5-2/h7-10H,4-6H2,1-3H3/t10-/m1/s1
InChIKeyZBYUIZBVLYDNCO-SNVBAGLBSA-N
MW193.29 g/mol
LogP3.22
Rot. Bonds5

About 1-[(2R)-butan-2-yl]-5-propylpyrrole-2-carbaldehyde

1-[(2R)-butan-2-yl]-5-propylpyrrole-2-carbaldehyde (PubChem CID 100793040) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 1-[(2R)-butan-2-yl]-5-propylpyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-[(2R)-butan-2-yl]-5-propylpyrrole-2-carbaldehyde
PubChem CID100793040
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name1-[(2R)-butan-2-yl]-5-propylpyrrole-2-carbaldehyde
SMILESCCCc1ccc(C=O)n1[C@H](C)CC
InChIInChI=1S/C12H19NO/c1-4-6-11-7-8-12(9-14)13(11)10(3)5-2/h7-10H,4-6H2,1-3H3/t10-/m1/s1
InChIKeyZBYUIZBVLYDNCO-SNVBAGLBSA-N
XLogP3.22
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-butan-2-yl]-5-butylpyrrole-2-carbaldehyde
CID 100793138
1-[(2R)-butan-2-yl]-5-(2-phenylethyl)pyrrole-2-carbaldehyde
CID 100793384
1-butan-2-yl-5-[(4-methylphenyl)methyl]pyrrole-2-carbaldehyde
CID 133155149
1-[(2S)-butan-2-yl]-5-(cyclohexylmethyl)pyrrole-2-carbaldehyde
CID 100792790
1-[(2R)-butan-2-yl]-5-butylpyrrole-2-carboxylic acid
CID 100793148
1-ethyl-5-(3-methylbutyl)pyrrole-2-carbaldehyde
CID 100792884
1-[(2R)-butan-2-yl]pyrrole-2-carbaldehyde
CID 93059389
1-[(2S)-butan-2-yl]pyrrole-2-carbaldehyde
CID 93059391
ethyl 2-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]propanoate
CID 163166514
1-[(2S)-butan-2-yl]-2,5-dimethylpyrrole
CID 7036282
5-(hydroxymethyl)-1-(1-phenylethyl)pyrrole-2-carbaldehyde
CID 21120718
methyl (2S)-2-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]propanoate
CID 162910125

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-butan-2-yl]-5-propylpyrrole-2-carbaldehyde?
The IUPAC name of 1-[(2R)-butan-2-yl]-5-propylpyrrole-2-carbaldehyde (CID 100793040) is 1-[(2R)-butan-2-yl]-5-propylpyrrole-2-carbaldehyde.
What is the SMILES notation for 1-[(2R)-butan-2-yl]-5-propylpyrrole-2-carbaldehyde?
The canonical SMILES for 1-[(2R)-butan-2-yl]-5-propylpyrrole-2-carbaldehyde is CCCc1ccc(C=O)n1[C@H](C)CC.
What is the InChIKey of 1-[(2R)-butan-2-yl]-5-propylpyrrole-2-carbaldehyde?
The InChIKey is ZBYUIZBVLYDNCO-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H19NO/c1-4-6-11-7-8-12(9-14)13(11)10(3)5-2/h7-10H,4-6H2,1-3H3/t10-/m1/s1.
What are the key properties of 1-[(2R)-butan-2-yl]-5-propylpyrrole-2-carbaldehyde?
1-[(2R)-butan-2-yl]-5-propylpyrrole-2-carbaldehyde has a molecular weight of 193.29 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-butan-2-yl]-5-propylpyrrole-2-carbaldehyde is sourced from PubChem (CID 100793040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).