1-[(2-chlorophenyl)methyl]pyrrolidine-3-carbaldehyde

C12H14ClNO — CID 102548694

IUPAC1-[(2-chlorophenyl)methyl]pyrrolidine-3-carbaldehyde
SMILESO=CC1CCN(Cc2ccccc2Cl)C1
InChIInChI=1S/C12H14ClNO/c13-12-4-2-1-3-11(12)8-14-6-5-10(7-14)9-15/h1-4,9-10H,5-8H2
InChIKeyUWIIGWKJSRKDAE-UHFFFAOYSA-N
MW223.70 g/mol
LogP2.36
Rot. Bonds3

About 1-[(2-chlorophenyl)methyl]pyrrolidine-3-carbaldehyde

1-[(2-chlorophenyl)methyl]pyrrolidine-3-carbaldehyde (PubChem CID 102548694) has the molecular formula C12H14ClNO and a molecular weight of 223.70 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]pyrrolidine-3-carbaldehyde.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]pyrrolidine-3-carbaldehyde
PubChem CID102548694
Molecular FormulaC12H14ClNO
Molecular Weight223.70 g/mol
Exact Mass223.08
IUPAC Name1-[(2-chlorophenyl)methyl]pyrrolidine-3-carbaldehyde
SMILESO=CC1CCN(Cc2ccccc2Cl)C1
InChIInChI=1S/C12H14ClNO/c13-12-4-2-1-3-11(12)8-14-6-5-10(7-14)9-15/h1-4,9-10H,5-8H2
InChIKeyUWIIGWKJSRKDAE-UHFFFAOYSA-N
XLogP2.36
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.70
LogP ≤ 52.36
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

3-chloro-1-[(2-chlorophenyl)methyl]pyrrolidine
CID 63388048
(3S)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119933654
1-[(2-chlorophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119917385
1-benzylazepane-3-carbaldehyde
CID 83910081
1-[(2-bromophenyl)methyl]piperidine-3-carbaldehyde
CID 62662381
1-[(2-methylphenyl)methyl]piperidine-3-carbaldehyde
CID 62654379
1-[(2,5-dichlorophenyl)methyl]piperidine-4-carbaldehyde
CID 65318635
[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-cyclopropylmethanone
CID 155674268
(3R)-1-benzylpiperidine-3-carbaldehyde
CID 86316318
1-(pyridin-2-ylmethyl)pyrrolidine-3-carbaldehyde
CID 102548691
3-[(2-chlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927319
1-[(2-chlorophenyl)methyl]piperidine-4-carboxamide
CID 3889228

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]pyrrolidine-3-carbaldehyde?
The IUPAC name of 1-[(2-chlorophenyl)methyl]pyrrolidine-3-carbaldehyde (CID 102548694) is 1-[(2-chlorophenyl)methyl]pyrrolidine-3-carbaldehyde.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]pyrrolidine-3-carbaldehyde?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]pyrrolidine-3-carbaldehyde is O=CC1CCN(Cc2ccccc2Cl)C1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]pyrrolidine-3-carbaldehyde?
The InChIKey is UWIIGWKJSRKDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO/c13-12-4-2-1-3-11(12)8-14-6-5-10(7-14)9-15/h1-4,9-10H,5-8H2.
What are the key properties of 1-[(2-chlorophenyl)methyl]pyrrolidine-3-carbaldehyde?
1-[(2-chlorophenyl)methyl]pyrrolidine-3-carbaldehyde has a molecular weight of 223.70 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]pyrrolidine-3-carbaldehyde is sourced from PubChem (CID 102548694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).