2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)benzaldehyde

C13H16ClNO2 — CID 62973418

IUPAC2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)benzaldehyde
SMILESCC1CN(c2cccc(Cl)c2C=O)CCCO1
InChIInChI=1S/C13H16ClNO2/c1-10-8-15(6-3-7-17-10)13-5-2-4-12(14)11(13)9-16/h2,4-5,9-10H,3,6-8H2,1H3
InChIKeyNWXHMZWTYIDWFK-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.77
Rot. Bonds2

About 2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)benzaldehyde

2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)benzaldehyde (PubChem CID 62973418) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)benzaldehyde.

Molecular Properties

Compound Name2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)benzaldehyde
PubChem CID62973418
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)benzaldehyde
SMILESCC1CN(c2cccc(Cl)c2C=O)CCCO1
InChIInChI=1S/C13H16ClNO2/c1-10-8-15(6-3-7-17-10)13-5-2-4-12(14)11(13)9-16/h2,4-5,9-10H,3,6-8H2,1H3
InChIKeyNWXHMZWTYIDWFK-UHFFFAOYSA-N
XLogP2.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)benzaldehyde?
The IUPAC name of 2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)benzaldehyde (CID 62973418) is 2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)benzaldehyde.
What is the SMILES notation for 2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)benzaldehyde?
The canonical SMILES for 2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)benzaldehyde is CC1CN(c2cccc(Cl)c2C=O)CCCO1.
What is the InChIKey of 2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)benzaldehyde?
The InChIKey is NWXHMZWTYIDWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-10-8-15(6-3-7-17-10)13-5-2-4-12(14)11(13)9-16/h2,4-5,9-10H,3,6-8H2,1H3.
What are the key properties of 2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)benzaldehyde?
2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)benzaldehyde has a molecular weight of 253.73 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)benzaldehyde is sourced from PubChem (CID 62973418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).