2,5-dimethyl-1-[(4-methyl-3-pyridinyl)methyl]pyrrole-3-carbaldehyde

C14H16N2O — CID 114956284

IUPAC2,5-dimethyl-1-[(4-methyl-3-pyridinyl)methyl]pyrrole-3-carbaldehyde
SMILESCc1ccncc1Cn1c(C)cc(C=O)c1C
InChIInChI=1S/C14H16N2O/c1-10-4-5-15-7-14(10)8-16-11(2)6-13(9-17)12(16)3/h4-7,9H,8H2,1-3H3
InChIKeyDBVUFMYVEIHMPY-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.67
Rot. Bonds3

About 2,5-dimethyl-1-[(4-methyl-3-pyridinyl)methyl]pyrrole-3-carbaldehyde

2,5-dimethyl-1-[(4-methyl-3-pyridinyl)methyl]pyrrole-3-carbaldehyde (PubChem CID 114956284) has the molecular formula C14H16N2O and a molecular weight of 228.29 g/mol. Its IUPAC name is 2,5-dimethyl-1-[(4-methyl-3-pyridinyl)methyl]pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name2,5-dimethyl-1-[(4-methyl-3-pyridinyl)methyl]pyrrole-3-carbaldehyde
PubChem CID114956284
Molecular FormulaC14H16N2O
Molecular Weight228.29 g/mol
Exact Mass228.13
IUPAC Name2,5-dimethyl-1-[(4-methyl-3-pyridinyl)methyl]pyrrole-3-carbaldehyde
SMILESCc1ccncc1Cn1c(C)cc(C=O)c1C
InChIInChI=1S/C14H16N2O/c1-10-4-5-15-7-14(10)8-16-11(2)6-13(9-17)12(16)3/h4-7,9H,8H2,1-3H3
InChIKeyDBVUFMYVEIHMPY-UHFFFAOYSA-N
XLogP2.67
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-dimethyl-1-[(4-methyl-3-pyridinyl)methyl]pyrrole-3-carboxylic acid
CID 114954674
1-[(2-ethylphenyl)methyl]-2,5-dimethylpyrrole-3-carbaldehyde
CID 64693629
2-chloro-1-[2,5-dimethyl-1-[(4-methyl-3-pyridinyl)methyl]pyrrol-3-yl]propan-1-one
CID 114957176
2,5-dimethyl-1-(1,2-oxazol-5-ylmethyl)pyrrole-3-carbaldehyde
CID 106418161
2,5-dimethyl-1-[(5-methylthiophen-2-yl)methyl]pyrrole-3-carbaldehyde
CID 62056250
2,5-dimethyl-1-(1,2,4-oxadiazol-3-ylmethyl)pyrrole-3-carbaldehyde
CID 106402123
2,5-dimethyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrole-3-carbaldehyde
CID 10851959
2,5-dimethyl-1-[(4-nitrophenyl)methyl]pyrrole-3-carbaldehyde
CID 23008585
2,5,6-trimethyl-7-[(4-methyl-3-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 114957254
6-chloro-1-[(4-methyl-3-pyridinyl)methyl]benzimidazol-2-amine
CID 114956852
2,5-dimethyl-1-(2-phenoxyethyl)pyrrole-3-carbaldehyde
CID 6493745
3-(2-chloroethyl)-4-methylpyridine
CID 65438533

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-[(4-methyl-3-pyridinyl)methyl]pyrrole-3-carbaldehyde?
The IUPAC name of 2,5-dimethyl-1-[(4-methyl-3-pyridinyl)methyl]pyrrole-3-carbaldehyde (CID 114956284) is 2,5-dimethyl-1-[(4-methyl-3-pyridinyl)methyl]pyrrole-3-carbaldehyde.
What is the SMILES notation for 2,5-dimethyl-1-[(4-methyl-3-pyridinyl)methyl]pyrrole-3-carbaldehyde?
The canonical SMILES for 2,5-dimethyl-1-[(4-methyl-3-pyridinyl)methyl]pyrrole-3-carbaldehyde is Cc1ccncc1Cn1c(C)cc(C=O)c1C.
What is the InChIKey of 2,5-dimethyl-1-[(4-methyl-3-pyridinyl)methyl]pyrrole-3-carbaldehyde?
The InChIKey is DBVUFMYVEIHMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-10-4-5-15-7-14(10)8-16-11(2)6-13(9-17)12(16)3/h4-7,9H,8H2,1-3H3.
What are the key properties of 2,5-dimethyl-1-[(4-methyl-3-pyridinyl)methyl]pyrrole-3-carbaldehyde?
2,5-dimethyl-1-[(4-methyl-3-pyridinyl)methyl]pyrrole-3-carbaldehyde has a molecular weight of 228.29 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-[(4-methyl-3-pyridinyl)methyl]pyrrole-3-carbaldehyde is sourced from PubChem (CID 114956284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).