4-chloro-2-(1,4-oxazepan-4-yl)benzaldehyde

C12H14ClNO2 — CID 114844265

IUPAC4-chloro-2-(1,4-oxazepan-4-yl)benzaldehyde
SMILESO=Cc1ccc(Cl)cc1N1CCCOCC1
InChIInChI=1S/C12H14ClNO2/c13-11-3-2-10(9-15)12(8-11)14-4-1-6-16-7-5-14/h2-3,8-9H,1,4-7H2
InChIKeyRXIXCXSTUSWSKW-UHFFFAOYSA-N
MW239.70 g/mol
LogP2.38
Rot. Bonds2

About 4-chloro-2-(1,4-oxazepan-4-yl)benzaldehyde

4-chloro-2-(1,4-oxazepan-4-yl)benzaldehyde (PubChem CID 114844265) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is 4-chloro-2-(1,4-oxazepan-4-yl)benzaldehyde.

Molecular Properties

Compound Name4-chloro-2-(1,4-oxazepan-4-yl)benzaldehyde
PubChem CID114844265
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name4-chloro-2-(1,4-oxazepan-4-yl)benzaldehyde
SMILESO=Cc1ccc(Cl)cc1N1CCCOCC1
InChIInChI=1S/C12H14ClNO2/c13-11-3-2-10(9-15)12(8-11)14-4-1-6-16-7-5-14/h2-3,8-9H,1,4-7H2
InChIKeyRXIXCXSTUSWSKW-UHFFFAOYSA-N
XLogP2.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.38
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

5-chloro-2-(1,4-oxazepan-4-yl)aniline
CID 62987959
2-(8-azaspiro[4.5]decan-8-yl)-4-chlorobenzaldehyde
CID 114844297
[5-chloro-2-(1,4-oxazepan-4-yl)phenyl]methanol
CID 114845567
N-[[4-chloro-2-(1,4-oxazepan-4-yl)phenyl]methyl]ethanamine
CID 114850847
4-chloro-2-(3-hydroxypiperidin-1-yl)benzaldehyde
CID 114844067
N-(5-chloro-2-morpholin-4-ylphenyl)formamide
CID 168653887
N-[[4-chloro-2-(1,4-oxazepan-4-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 114850835
4-chloro-2-(4-propylpiperazin-1-yl)benzaldehyde
CID 114843885
4-chloro-2-(3-hydroxy-3-methylpiperidin-1-yl)benzaldehyde
CID 114844581
4-chloro-2-(3-hydroxyazetidin-1-yl)benzaldehyde
CID 130906304
4-chloro-2-(3,4-dimethylpyrrolidin-1-yl)benzaldehyde
CID 114844419
2-fluoro-4-(4-morpholin-4-ylphenyl)benzaldehyde
CID 23005067

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(1,4-oxazepan-4-yl)benzaldehyde?
The IUPAC name of 4-chloro-2-(1,4-oxazepan-4-yl)benzaldehyde (CID 114844265) is 4-chloro-2-(1,4-oxazepan-4-yl)benzaldehyde.
What is the SMILES notation for 4-chloro-2-(1,4-oxazepan-4-yl)benzaldehyde?
The canonical SMILES for 4-chloro-2-(1,4-oxazepan-4-yl)benzaldehyde is O=Cc1ccc(Cl)cc1N1CCCOCC1.
What is the InChIKey of 4-chloro-2-(1,4-oxazepan-4-yl)benzaldehyde?
The InChIKey is RXIXCXSTUSWSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c13-11-3-2-10(9-15)12(8-11)14-4-1-6-16-7-5-14/h2-3,8-9H,1,4-7H2.
What are the key properties of 4-chloro-2-(1,4-oxazepan-4-yl)benzaldehyde?
4-chloro-2-(1,4-oxazepan-4-yl)benzaldehyde has a molecular weight of 239.70 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(1,4-oxazepan-4-yl)benzaldehyde is sourced from PubChem (CID 114844265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).