2,5-dimethyl-1-pentan-3-ylpyrrole-3-carbaldehyde

C12H19NO — CID 23008366

IUPAC2,5-dimethyl-1-pentan-3-ylpyrrole-3-carbaldehyde
SMILESCCC(CC)n1c(C)cc(C=O)c1C
InChIInChI=1S/C12H19NO/c1-5-12(6-2)13-9(3)7-11(8-14)10(13)4/h7-8,12H,5-6H2,1-4H3
InChIKeyKEGIMIOICKRZFE-UHFFFAOYSA-N
MW193.29 g/mol
LogP3.28
Rot. Bonds4

About 2,5-dimethyl-1-pentan-3-ylpyrrole-3-carbaldehyde

2,5-dimethyl-1-pentan-3-ylpyrrole-3-carbaldehyde (PubChem CID 23008366) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 2,5-dimethyl-1-pentan-3-ylpyrrole-3-carbaldehyde.

Molecular Properties

Compound Name2,5-dimethyl-1-pentan-3-ylpyrrole-3-carbaldehyde
PubChem CID23008366
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name2,5-dimethyl-1-pentan-3-ylpyrrole-3-carbaldehyde
SMILESCCC(CC)n1c(C)cc(C=O)c1C
InChIInChI=1S/C12H19NO/c1-5-12(6-2)13-9(3)7-11(8-14)10(13)4/h7-8,12H,5-6H2,1-4H3
InChIKeyKEGIMIOICKRZFE-UHFFFAOYSA-N
XLogP3.28
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 53.28
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-hexan-3-yl-2,5-dimethylpyrrole-3-carbaldehyde
CID 62118767
2,5-dimethyl-1-(3-methylpentan-2-yl)pyrrole-3-carbaldehyde
CID 61463725
1-[5-(diethylamino)pentan-2-yl]-2,5-dimethylpyrrole-3-carbaldehyde
CID 43185080
1-(2,2-dimethylbutyl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 103461869
2-(3-formyl-2,5-dimethylpyrrol-1-yl)acetonitrile
CID 39869824
1-[(2-ethylphenyl)methyl]-2,5-dimethylpyrrole-3-carbaldehyde
CID 64693629
2,5-dimethyl-1-(1-sulfanylethenyl)pyrrole-3-carbaldehyde
CID 167130466
1-(3,5-dichlorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 1121681
3-(3-formyl-2,5-dimethylpyrrol-1-yl)propanamide
CID 43553582
1-[(4-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carbaldehyde
CID 23008567
2,5-dimethyl-1-(thiolan-2-ylmethyl)pyrrole-3-carbaldehyde
CID 80585438
1-(2,6-dimethylphenyl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 880088

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-pentan-3-ylpyrrole-3-carbaldehyde?
The IUPAC name of 2,5-dimethyl-1-pentan-3-ylpyrrole-3-carbaldehyde (CID 23008366) is 2,5-dimethyl-1-pentan-3-ylpyrrole-3-carbaldehyde.
What is the SMILES notation for 2,5-dimethyl-1-pentan-3-ylpyrrole-3-carbaldehyde?
The canonical SMILES for 2,5-dimethyl-1-pentan-3-ylpyrrole-3-carbaldehyde is CCC(CC)n1c(C)cc(C=O)c1C.
What is the InChIKey of 2,5-dimethyl-1-pentan-3-ylpyrrole-3-carbaldehyde?
The InChIKey is KEGIMIOICKRZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-5-12(6-2)13-9(3)7-11(8-14)10(13)4/h7-8,12H,5-6H2,1-4H3.
What are the key properties of 2,5-dimethyl-1-pentan-3-ylpyrrole-3-carbaldehyde?
2,5-dimethyl-1-pentan-3-ylpyrrole-3-carbaldehyde has a molecular weight of 193.29 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-pentan-3-ylpyrrole-3-carbaldehyde is sourced from PubChem (CID 23008366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).