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

C12H12N2O — CID 114701630

IUPAC1-[(3-methyl-4-pyridinyl)methyl]pyrrole-2-carbaldehyde
SMILESCc1cnccc1Cn1cccc1C=O
InChIInChI=1S/C12H12N2O/c1-10-7-13-5-4-11(10)8-14-6-2-3-12(14)9-15/h2-7,9H,8H2,1H3
InChIKeyNLUVBFKYPDZEOM-UHFFFAOYSA-N
MW200.24 g/mol
LogP2.05
Rot. Bonds3

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

1-[(3-methyl-4-pyridinyl)methyl]pyrrole-2-carbaldehyde (PubChem CID 114701630) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is 1-[(3-methyl-4-pyridinyl)methyl]pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-[(3-methyl-4-pyridinyl)methyl]pyrrole-2-carbaldehyde
PubChem CID114701630
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name1-[(3-methyl-4-pyridinyl)methyl]pyrrole-2-carbaldehyde
SMILESCc1cnccc1Cn1cccc1C=O
InChIInChI=1S/C12H12N2O/c1-10-7-13-5-4-11(10)8-14-6-2-3-12(14)9-15/h2-7,9H,8H2,1H3
InChIKeyNLUVBFKYPDZEOM-UHFFFAOYSA-N
XLogP2.05
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 52.05
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

1-[(2,5-dimethylphenyl)methyl]pyrrole-2-carbaldehyde
CID 66408774
1-[(2-ethylphenyl)methyl]pyrrole-2-carbaldehyde
CID 64693294
1-(quinolin-8-ylmethyl)pyrrole-2-carbaldehyde
CID 66410307
1-(pyridin-2-ylmethyl)pyrrole-2-carbaldehyde
CID 3791494
1-(naphthalen-1-ylmethyl)pyrrole-2-carbaldehyde
CID 974670
1-[(3-methyl-4-pyridinyl)methyl]imidazolidin-2-one
CID 114702369
1-(1,2-oxazol-4-ylmethyl)pyrrole-2-carbaldehyde
CID 66410302
1-[(2-iodothiophen-3-yl)methyl]pyrrole-2-carbaldehyde
CID 125480195
1-[(2-chloro-3-fluorophenyl)methyl]pyrrole-2-carbaldehyde
CID 112652874
6,6-dimethyl-1-[(3-methyl-4-pyridinyl)methyl]-5,7-dihydroindol-4-one
CID 114701766
1-[(4-chloro-1-methylpyrazol-3-yl)methyl]pyrrole-2-carbaldehyde
CID 130909112
3-methyl-4-[[5-(3-methylpyrrolidin-3-yl)imidazol-1-yl]methyl]pyridine
CID 114722754

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methyl-4-pyridinyl)methyl]pyrrole-2-carbaldehyde?
The IUPAC name of 1-[(3-methyl-4-pyridinyl)methyl]pyrrole-2-carbaldehyde (CID 114701630) is 1-[(3-methyl-4-pyridinyl)methyl]pyrrole-2-carbaldehyde.
What is the SMILES notation for 1-[(3-methyl-4-pyridinyl)methyl]pyrrole-2-carbaldehyde?
The canonical SMILES for 1-[(3-methyl-4-pyridinyl)methyl]pyrrole-2-carbaldehyde is Cc1cnccc1Cn1cccc1C=O.
What is the InChIKey of 1-[(3-methyl-4-pyridinyl)methyl]pyrrole-2-carbaldehyde?
The InChIKey is NLUVBFKYPDZEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O/c1-10-7-13-5-4-11(10)8-14-6-2-3-12(14)9-15/h2-7,9H,8H2,1H3.
What are the key properties of 1-[(3-methyl-4-pyridinyl)methyl]pyrrole-2-carbaldehyde?
1-[(3-methyl-4-pyridinyl)methyl]pyrrole-2-carbaldehyde has a molecular weight of 200.24 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methyl-4-pyridinyl)methyl]pyrrole-2-carbaldehyde is sourced from PubChem (CID 114701630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).