2,5-dimethyl-1-(3-methylpentan-2-yl)pyrrole-3-carbaldehyde

C13H21NO — CID 61463725

IUPAC2,5-dimethyl-1-(3-methylpentan-2-yl)pyrrole-3-carbaldehyde
SMILESCCC(C)C(C)n1c(C)cc(C=O)c1C
InChIInChI=1S/C13H21NO/c1-6-9(2)11(4)14-10(3)7-13(8-15)12(14)5/h7-9,11H,6H2,1-5H3
InChIKeyRERQLIRJAIYCBP-UHFFFAOYSA-N
MW207.32 g/mol
LogP3.52
Rot. Bonds4

About 2,5-dimethyl-1-(3-methylpentan-2-yl)pyrrole-3-carbaldehyde

2,5-dimethyl-1-(3-methylpentan-2-yl)pyrrole-3-carbaldehyde (PubChem CID 61463725) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 2,5-dimethyl-1-(3-methylpentan-2-yl)pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name2,5-dimethyl-1-(3-methylpentan-2-yl)pyrrole-3-carbaldehyde
PubChem CID61463725
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name2,5-dimethyl-1-(3-methylpentan-2-yl)pyrrole-3-carbaldehyde
SMILESCCC(C)C(C)n1c(C)cc(C=O)c1C
InChIInChI=1S/C13H21NO/c1-6-9(2)11(4)14-10(3)7-13(8-15)12(14)5/h7-9,11H,6H2,1-5H3
InChIKeyRERQLIRJAIYCBP-UHFFFAOYSA-N
XLogP3.52
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 53.52
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

2,5-dimethyl-1-pentan-3-ylpyrrole-3-carbaldehyde
CID 23008366
1-hexan-3-yl-2,5-dimethylpyrrole-3-carbaldehyde
CID 62118767
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-[(5-methylthiophen-2-yl)methyl]pyrrole-3-carbaldehyde
CID 62056250
3-(3-methylpentan-2-yl)imidazole-4-carbaldehyde
CID 66146373
2,5-dimethyl-1-(1,2,4-oxadiazol-3-ylmethyl)pyrrole-3-carbaldehyde
CID 106402123
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

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-(3-methylpentan-2-yl)pyrrole-3-carbaldehyde?
The IUPAC name of 2,5-dimethyl-1-(3-methylpentan-2-yl)pyrrole-3-carbaldehyde (CID 61463725) is 2,5-dimethyl-1-(3-methylpentan-2-yl)pyrrole-3-carbaldehyde.
What is the SMILES notation for 2,5-dimethyl-1-(3-methylpentan-2-yl)pyrrole-3-carbaldehyde?
The canonical SMILES for 2,5-dimethyl-1-(3-methylpentan-2-yl)pyrrole-3-carbaldehyde is CCC(C)C(C)n1c(C)cc(C=O)c1C.
What is the InChIKey of 2,5-dimethyl-1-(3-methylpentan-2-yl)pyrrole-3-carbaldehyde?
The InChIKey is RERQLIRJAIYCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-6-9(2)11(4)14-10(3)7-13(8-15)12(14)5/h7-9,11H,6H2,1-5H3.
What are the key properties of 2,5-dimethyl-1-(3-methylpentan-2-yl)pyrrole-3-carbaldehyde?
2,5-dimethyl-1-(3-methylpentan-2-yl)pyrrole-3-carbaldehyde has a molecular weight of 207.32 g/mol, XLogP of 3.52, 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-(3-methylpentan-2-yl)pyrrole-3-carbaldehyde is sourced from PubChem (CID 61463725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).