1-benzyl-5-methyl-2,3-dihydropyrrole-4-carbaldehyde

C13H15NO — CID 11557490

IUPAC1-benzyl-5-methyl-2,3-dihydropyrrole-4-carbaldehyde
SMILESCC1=C(C=O)CCN1Cc1ccccc1
InChIInChI=1S/C13H15NO/c1-11-13(10-15)7-8-14(11)9-12-5-3-2-4-6-12/h2-6,10H,7-9H2,1H3
InChIKeySRRZVRORYIHYCX-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.37
Rot. Bonds3

About 1-benzyl-5-methyl-2,3-dihydropyrrole-4-carbaldehyde

1-benzyl-5-methyl-2,3-dihydropyrrole-4-carbaldehyde (PubChem CID 11557490) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 1-benzyl-5-methyl-2,3-dihydropyrrole-4-carbaldehyde.

Molecular Properties

Compound Name1-benzyl-5-methyl-2,3-dihydropyrrole-4-carbaldehyde
PubChem CID11557490
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name1-benzyl-5-methyl-2,3-dihydropyrrole-4-carbaldehyde
SMILESCC1=C(C=O)CCN1Cc1ccccc1
InChIInChI=1S/C13H15NO/c1-11-13(10-15)7-8-14(11)9-12-5-3-2-4-6-12/h2-6,10H,7-9H2,1H3
InChIKeySRRZVRORYIHYCX-UHFFFAOYSA-N
XLogP2.37
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.37
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

ethyl 1-benzyl-5-methyl-2,3-dihydropyrrole-4-carboxylate
CID 15193205
1-benzyl-5-(4-methoxyphenyl)-6-methyl-2,3-dihydropyridin-4-one
CID 71514150
1-benzylpyrrolidin-2-one;methyl formate
CID 143754063
1-benzyl-7-methyl-2,3-dihydroindole
CID 11020518
5-benzyl-4-oxo-6,7-dihydro-2H-pyrrolo[3,4-c]pyridine-1-carbaldehyde
CID 86288547
2-(1-benzyl-2,3-dihydroindol-6-yl)acetaldehyde
CID 115107244
1-benzyl-4-chloro-5-formyl-2,3,6,7-tetrahydroazepine-2-carboxylic acid
CID 88738060
2-benzyl-6-methyl-3,4-dihydroisoquinolin-1-one
CID 58318227
(3E)-1-benzyl-3-[(4-fluorophenyl)methylidene]pyrrolidin-2-one
CID 135086172
1-benzyl-3-(3,5-dimethylphenyl)-1,3-diazinane-2,4-dione
CID 2812716
1-benzyl-3-(2,2,2-trifluoroethylidene)pyrrolidin-2-one
CID 175181387
2-amino-3-benzyl-4,5-dihydropyrimidin-6-one
CID 13398166

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-methyl-2,3-dihydropyrrole-4-carbaldehyde?
The IUPAC name of 1-benzyl-5-methyl-2,3-dihydropyrrole-4-carbaldehyde (CID 11557490) is 1-benzyl-5-methyl-2,3-dihydropyrrole-4-carbaldehyde.
What is the SMILES notation for 1-benzyl-5-methyl-2,3-dihydropyrrole-4-carbaldehyde?
The canonical SMILES for 1-benzyl-5-methyl-2,3-dihydropyrrole-4-carbaldehyde is CC1=C(C=O)CCN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-methyl-2,3-dihydropyrrole-4-carbaldehyde?
The InChIKey is SRRZVRORYIHYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-11-13(10-15)7-8-14(11)9-12-5-3-2-4-6-12/h2-6,10H,7-9H2,1H3.
What are the key properties of 1-benzyl-5-methyl-2,3-dihydropyrrole-4-carbaldehyde?
1-benzyl-5-methyl-2,3-dihydropyrrole-4-carbaldehyde has a molecular weight of 201.27 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-methyl-2,3-dihydropyrrole-4-carbaldehyde is sourced from PubChem (CID 11557490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).