4-nitro-3-(2-oxoazepan-3-yl)oxybenzaldehyde

C13H14N2O5 — CID 62114835

IUPAC4-nitro-3-(2-oxoazepan-3-yl)oxybenzaldehyde
SMILESO=Cc1ccc([N+](=O)[O-])c(OC2CCCCNC2=O)c1
InChIInChI=1S/C13H14N2O5/c16-8-9-4-5-10(15(18)19)12(7-9)20-11-3-1-2-6-14-13(11)17/h4-5,7-8,11H,1-3,6H2,(H,14,17)
InChIKeyYOBOGHACAVNRLD-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.45
Rot. Bonds4

About 4-nitro-3-(2-oxoazepan-3-yl)oxybenzaldehyde

4-nitro-3-(2-oxoazepan-3-yl)oxybenzaldehyde (PubChem CID 62114835) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is 4-nitro-3-(2-oxoazepan-3-yl)oxybenzaldehyde.

Molecular Properties

Compound Name4-nitro-3-(2-oxoazepan-3-yl)oxybenzaldehyde
PubChem CID62114835
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name4-nitro-3-(2-oxoazepan-3-yl)oxybenzaldehyde
SMILESO=Cc1ccc([N+](=O)[O-])c(OC2CCCCNC2=O)c1
InChIInChI=1S/C13H14N2O5/c16-8-9-4-5-10(15(18)19)12(7-9)20-11-3-1-2-6-14-13(11)17/h4-5,7-8,11H,1-3,6H2,(H,14,17)
InChIKeyYOBOGHACAVNRLD-UHFFFAOYSA-N
XLogP1.45
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-(2-oxoazepan-3-yl)oxybenzaldehyde?
The IUPAC name of 4-nitro-3-(2-oxoazepan-3-yl)oxybenzaldehyde (CID 62114835) is 4-nitro-3-(2-oxoazepan-3-yl)oxybenzaldehyde.
What is the SMILES notation for 4-nitro-3-(2-oxoazepan-3-yl)oxybenzaldehyde?
The canonical SMILES for 4-nitro-3-(2-oxoazepan-3-yl)oxybenzaldehyde is O=Cc1ccc([N+](=O)[O-])c(OC2CCCCNC2=O)c1.
What is the InChIKey of 4-nitro-3-(2-oxoazepan-3-yl)oxybenzaldehyde?
The InChIKey is YOBOGHACAVNRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c16-8-9-4-5-10(15(18)19)12(7-9)20-11-3-1-2-6-14-13(11)17/h4-5,7-8,11H,1-3,6H2,(H,14,17).
What are the key properties of 4-nitro-3-(2-oxoazepan-3-yl)oxybenzaldehyde?
4-nitro-3-(2-oxoazepan-3-yl)oxybenzaldehyde has a molecular weight of 278.26 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-(2-oxoazepan-3-yl)oxybenzaldehyde is sourced from PubChem (CID 62114835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).