3-(5-chloro-2-nitrophenoxy)benzaldehyde

C13H8ClNO4 — CID 63944247

IUPAC3-(5-chloro-2-nitrophenoxy)benzaldehyde
SMILESO=Cc1cccc(Oc2cc(Cl)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C13H8ClNO4/c14-10-4-5-12(15(17)18)13(7-10)19-11-3-1-2-9(6-11)8-16/h1-8H
InChIKeyMZYHTPJMCCAJGC-UHFFFAOYSA-N
MW277.66 g/mol
LogP3.85
Rot. Bonds4

About 3-(5-chloro-2-nitrophenoxy)benzaldehyde

3-(5-chloro-2-nitrophenoxy)benzaldehyde (PubChem CID 63944247) has the molecular formula C13H8ClNO4 and a molecular weight of 277.66 g/mol. Its IUPAC name is 3-(5-chloro-2-nitrophenoxy)benzaldehyde.

Molecular Properties

Compound Name3-(5-chloro-2-nitrophenoxy)benzaldehyde
PubChem CID63944247
Molecular FormulaC13H8ClNO4
Molecular Weight277.66 g/mol
Exact Mass277.01
IUPAC Name3-(5-chloro-2-nitrophenoxy)benzaldehyde
SMILESO=Cc1cccc(Oc2cc(Cl)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C13H8ClNO4/c14-10-4-5-12(15(17)18)13(7-10)19-11-3-1-2-9(6-11)8-16/h1-8H
InChIKeyMZYHTPJMCCAJGC-UHFFFAOYSA-N
XLogP3.85
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.66
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

3-(5-chloro-2-nitrophenoxy)aniline
CID 113316446
3-(5-chloro-2-nitrophenoxy)benzonitrile
CID 102818094
3-(2,4,5-trichlorophenoxy)benzaldehyde
CID 63942666
4-nitro-3-(4-nitrophenoxy)benzaldehyde
CID 133447393
4-(3-chloro-4-fluorophenoxy)-3-nitrobenzaldehyde
CID 9281846
3-chloro-4-(3-nitrophenoxy)benzaldehyde
CID 81151682
4-chloro-2-(4-chloro-3-nitrophenoxy)benzaldehyde
CID 86227851
3-(4-benzoyl-2-nitrophenoxy)benzaldehyde
CID 9281409
4-(5-chloro-2-nitrophenoxy)-N-methylaniline
CID 115471949
2-chloro-6-(5-chloro-2-nitrophenoxy)pyridine
CID 63587633
4-(5-chloro-2-nitrophenoxy)benzoic acid
CID 62306362
2-(3-formylphenoxy)-5-nitrobenzonitrile
CID 9281359

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-nitrophenoxy)benzaldehyde?
The IUPAC name of 3-(5-chloro-2-nitrophenoxy)benzaldehyde (CID 63944247) is 3-(5-chloro-2-nitrophenoxy)benzaldehyde.
What is the SMILES notation for 3-(5-chloro-2-nitrophenoxy)benzaldehyde?
The canonical SMILES for 3-(5-chloro-2-nitrophenoxy)benzaldehyde is O=Cc1cccc(Oc2cc(Cl)ccc2[N+](=O)[O-])c1.
What is the InChIKey of 3-(5-chloro-2-nitrophenoxy)benzaldehyde?
The InChIKey is MZYHTPJMCCAJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNO4/c14-10-4-5-12(15(17)18)13(7-10)19-11-3-1-2-9(6-11)8-16/h1-8H.
What are the key properties of 3-(5-chloro-2-nitrophenoxy)benzaldehyde?
3-(5-chloro-2-nitrophenoxy)benzaldehyde has a molecular weight of 277.66 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-nitrophenoxy)benzaldehyde is sourced from PubChem (CID 63944247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).