3-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzaldehyde

C13H16ClNO2 — CID 112626097

IUPAC3-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzaldehyde
SMILESCC(O)C1CCN(c2ccc(C=O)cc2Cl)C1
InChIInChI=1S/C13H16ClNO2/c1-9(17)11-4-5-15(7-11)13-3-2-10(8-16)6-12(13)14/h2-3,6,8-9,11,17H,4-5,7H2,1H3
InChIKeyDHMVPPAWLFBVRI-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.36
Rot. Bonds3

About 3-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzaldehyde

3-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzaldehyde (PubChem CID 112626097) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 3-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzaldehyde.

Molecular Properties

Compound Name3-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzaldehyde
PubChem CID112626097
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name3-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzaldehyde
SMILESCC(O)C1CCN(c2ccc(C=O)cc2Cl)C1
InChIInChI=1S/C13H16ClNO2/c1-9(17)11-4-5-15(7-11)13-3-2-10(8-16)6-12(13)14/h2-3,6,8-9,11,17H,4-5,7H2,1H3
InChIKeyDHMVPPAWLFBVRI-UHFFFAOYSA-N
XLogP2.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-nitrobenzaldehyde
CID 112626090
1-[1-[2-chloro-4-[(1S)-1-hydroxyethyl]phenyl]pyrrolidin-3-yl]ethanol
CID 103942850
3-fluoro-4-[4-(1-hydroxyethyl)piperidin-1-yl]benzaldehyde
CID 106836349
3-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarbothioamide
CID 112625535
3-chloro-4-(3-methoxy-4-methylpiperidin-1-yl)benzaldehyde
CID 102959181
4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbenzaldehyde
CID 112626083
1-[1-[4-chloro-2-(ethylaminomethyl)phenyl]pyrrolidin-3-yl]ethanol
CID 114853256
1-[1-[2-chloro-4-(1-hydroxyethyl)phenyl]piperidin-4-yl]ethanol
CID 106836525
1-[1-[2-chloro-4-[(1S)-1-hydroxyethyl]phenyl]piperidin-4-yl]ethanol
CID 106836509
1-[1-(4-amino-2-chlorophenyl)piperidin-4-yl]ethanol
CID 106835281
1-[3-chloro-4-[4-(1-hydroxyethyl)piperidin-1-yl]phenyl]ethanone
CID 106836224
2-[(3S)-3-[(1S)-1-hydroxyethyl]pyrrolidin-1-yl]benzoic acid
CID 129393692

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzaldehyde?
The IUPAC name of 3-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzaldehyde (CID 112626097) is 3-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzaldehyde.
What is the SMILES notation for 3-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzaldehyde?
The canonical SMILES for 3-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzaldehyde is CC(O)C1CCN(c2ccc(C=O)cc2Cl)C1.
What is the InChIKey of 3-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzaldehyde?
The InChIKey is DHMVPPAWLFBVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-9(17)11-4-5-15(7-11)13-3-2-10(8-16)6-12(13)14/h2-3,6,8-9,11,17H,4-5,7H2,1H3.
What are the key properties of 3-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzaldehyde?
3-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzaldehyde has a molecular weight of 253.73 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzaldehyde is sourced from PubChem (CID 112626097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).