3,4-dimethyl-5-(2,3,3-trimethyl-5-oxocyclopenten-1-yl)-1H-pyrrole-2-carbaldehyde

C15H19NO2 — CID 11644443

IUPAC3,4-dimethyl-5-(2,3,3-trimethyl-5-oxocyclopenten-1-yl)-1H-pyrrole-2-carbaldehyde
SMILESCC1=C(c2[nH]c(C=O)c(C)c2C)C(=O)CC1(C)C
InChIInChI=1S/C15H19NO2/c1-8-9(2)14(16-11(8)7-17)13-10(3)15(4,5)6-12(13)18/h7,16H,6H2,1-5H3
InChIKeyWYILCXOWQDUKHT-UHFFFAOYSA-N
MW245.32 g/mol
LogP3.22
Rot. Bonds2

About 3,4-dimethyl-5-(2,3,3-trimethyl-5-oxocyclopenten-1-yl)-1H-pyrrole-2-carbaldehyde

3,4-dimethyl-5-(2,3,3-trimethyl-5-oxocyclopenten-1-yl)-1H-pyrrole-2-carbaldehyde (PubChem CID 11644443) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 3,4-dimethyl-5-(2,3,3-trimethyl-5-oxocyclopenten-1-yl)-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name3,4-dimethyl-5-(2,3,3-trimethyl-5-oxocyclopenten-1-yl)-1H-pyrrole-2-carbaldehyde
PubChem CID11644443
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name3,4-dimethyl-5-(2,3,3-trimethyl-5-oxocyclopenten-1-yl)-1H-pyrrole-2-carbaldehyde
SMILESCC1=C(c2[nH]c(C=O)c(C)c2C)C(=O)CC1(C)C
InChIInChI=1S/C15H19NO2/c1-8-9(2)14(16-11(8)7-17)13-10(3)15(4,5)6-12(13)18/h7,16H,6H2,1-5H3
InChIKeyWYILCXOWQDUKHT-UHFFFAOYSA-N
XLogP3.22
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Pyrrole, 2,4-diacetyl-3,5-dimethyl-
CID 200285
1-(5-ethyl-2,4-dimethyl-1H-pyrrol-3-yl)ethan-1-one
CID 653478
3,4-Dimethyl-2,5-pyrroledicarboxaldehyde
CID 3599076
2,5-dimethyl-1H-pyrrole-3,4-dicarbaldehyde
CID 4328171
1-(4-Ethyl-3,5-dimethyl-1H-pyrrol-2-yl)ethanone
CID 15162
4-Ethyl-3,5-dimethyl-1H-pyrrole-2-carboxaldehyde
CID 138703
3-Ethyl-2-methyl-4,5,6,7-tetrahydroindol-4-one
CID 80204
5-((3,4-Diethyl-5-((3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl)-1H-pyrrol-2-yl)methyl)-4-ethyl-3-methyl-1H-pyrrole-2-carbaldehyde
CID 374127
Indol-4(5H)-one, 6,7-dihydro-2,3-dimethyl-
CID 22495
1H-Pyrrole-2-carboxaldehyde, 5,5'-methylenebis[3,4-dimethyl-
CID 4322724
5-(tert-Butyl)-1H-pyrrole-2-carbaldehyde
CID 12415113
2,3-Dimethylindole-4,7-dione
CID 266586

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-(2,3,3-trimethyl-5-oxocyclopenten-1-yl)-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 3,4-dimethyl-5-(2,3,3-trimethyl-5-oxocyclopenten-1-yl)-1H-pyrrole-2-carbaldehyde (CID 11644443) is 3,4-dimethyl-5-(2,3,3-trimethyl-5-oxocyclopenten-1-yl)-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 3,4-dimethyl-5-(2,3,3-trimethyl-5-oxocyclopenten-1-yl)-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 3,4-dimethyl-5-(2,3,3-trimethyl-5-oxocyclopenten-1-yl)-1H-pyrrole-2-carbaldehyde is CC1=C(c2[nH]c(C=O)c(C)c2C)C(=O)CC1(C)C.
What is the InChIKey of 3,4-dimethyl-5-(2,3,3-trimethyl-5-oxocyclopenten-1-yl)-1H-pyrrole-2-carbaldehyde?
The InChIKey is WYILCXOWQDUKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-8-9(2)14(16-11(8)7-17)13-10(3)15(4,5)6-12(13)18/h7,16H,6H2,1-5H3.
What are the key properties of 3,4-dimethyl-5-(2,3,3-trimethyl-5-oxocyclopenten-1-yl)-1H-pyrrole-2-carbaldehyde?
3,4-dimethyl-5-(2,3,3-trimethyl-5-oxocyclopenten-1-yl)-1H-pyrrole-2-carbaldehyde has a molecular weight of 245.32 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-(2,3,3-trimethyl-5-oxocyclopenten-1-yl)-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 11644443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).