2-chloro-2-pyrrolidin-1-ylpropanal

C7H12ClNO — CID 174734311

IUPAC2-chloro-2-pyrrolidin-1-ylpropanal
SMILESCC(Cl)(C=O)N1CCCC1
InChIInChI=1S/C7H12ClNO/c1-7(8,6-10)9-4-2-3-5-9/h6H,2-5H2,1H3
InChIKeyJWVONHXNZUPABY-UHFFFAOYSA-N
MW161.63 g/mol
LogP1.24
Rot. Bonds2

About 2-chloro-2-pyrrolidin-1-ylpropanal

2-chloro-2-pyrrolidin-1-ylpropanal (PubChem CID 174734311) has the molecular formula C7H12ClNO and a molecular weight of 161.63 g/mol. Its IUPAC name is 2-chloro-2-pyrrolidin-1-ylpropanal.

Molecular Properties

Compound Name2-chloro-2-pyrrolidin-1-ylpropanal
PubChem CID174734311
Molecular FormulaC7H12ClNO
Molecular Weight161.63 g/mol
Exact Mass161.06
IUPAC Name2-chloro-2-pyrrolidin-1-ylpropanal
SMILESCC(Cl)(C=O)N1CCCC1
InChIInChI=1S/C7H12ClNO/c1-7(8,6-10)9-4-2-3-5-9/h6H,2-5H2,1H3
InChIKeyJWVONHXNZUPABY-UHFFFAOYSA-N
XLogP1.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.63
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-2-pyrrolidin-1-ylpropanal
CID 87834675
2-methyl-2-piperidin-1-ylbutanal
CID 130591088
3-methyl-3-piperidin-1-ylbutanal
CID 102486553
2,2-dimethylpropanal;1-methylpyrrolidine
CID 142864246
2,3-dimethyl-3-pyrrolidin-1-ylbutanal
CID 175610716
1,6-ditert-butyl-1,6-diazacycloundecane
CID 90712737
1-tert-butylazepane;1-tert-butylpiperidine
CID 158450868
trans-(1R,2S)-2-(2-pyrrolidin-1-ylpropan-2-yl)cyclopropane-1-carbaldehyde
CID 125425363
1-cyclopropyl-2-methyl-2-pyrrolidin-1-ylpropan-1-one
CID 79056596
2-(azepan-1-ylmethyl)-2-methylbutanal
CID 62276365
2-methyl-2-pyrrolidin-1-ylpropanoic acid
CID 22311931
1-tert-butylpiperidine;1-tert-butylpyrrolidine;ethane
CID 160950375

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-pyrrolidin-1-ylpropanal?
The IUPAC name of 2-chloro-2-pyrrolidin-1-ylpropanal (CID 174734311) is 2-chloro-2-pyrrolidin-1-ylpropanal.
What is the SMILES notation for 2-chloro-2-pyrrolidin-1-ylpropanal?
The canonical SMILES for 2-chloro-2-pyrrolidin-1-ylpropanal is CC(Cl)(C=O)N1CCCC1.
What is the InChIKey of 2-chloro-2-pyrrolidin-1-ylpropanal?
The InChIKey is JWVONHXNZUPABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClNO/c1-7(8,6-10)9-4-2-3-5-9/h6H,2-5H2,1H3.
What are the key properties of 2-chloro-2-pyrrolidin-1-ylpropanal?
2-chloro-2-pyrrolidin-1-ylpropanal has a molecular weight of 161.63 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-pyrrolidin-1-ylpropanal is sourced from PubChem (CID 174734311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).