3-chloro-4-(3-nitrophenoxy)benzaldehyde

C13H8ClNO4 — CID 81151682

IUPAC3-chloro-4-(3-nitrophenoxy)benzaldehyde
SMILESO=Cc1ccc(Oc2cccc([N+](=O)[O-])c2)c(Cl)c1
InChIInChI=1S/C13H8ClNO4/c14-12-6-9(8-16)4-5-13(12)19-11-3-1-2-10(7-11)15(17)18/h1-8H
InChIKeyWOZGEABQXHYOSY-UHFFFAOYSA-N
MW277.66 g/mol
LogP3.85
Rot. Bonds4

About 3-chloro-4-(3-nitrophenoxy)benzaldehyde

3-chloro-4-(3-nitrophenoxy)benzaldehyde (PubChem CID 81151682) has the molecular formula C13H8ClNO4 and a molecular weight of 277.66 g/mol. Its IUPAC name is 3-chloro-4-(3-nitrophenoxy)benzaldehyde.

Molecular Properties

Compound Name3-chloro-4-(3-nitrophenoxy)benzaldehyde
PubChem CID81151682
Molecular FormulaC13H8ClNO4
Molecular Weight277.66 g/mol
Exact Mass277.01
IUPAC Name3-chloro-4-(3-nitrophenoxy)benzaldehyde
SMILESO=Cc1ccc(Oc2cccc([N+](=O)[O-])c2)c(Cl)c1
InChIInChI=1S/C13H8ClNO4/c14-12-6-9(8-16)4-5-13(12)19-11-3-1-2-10(7-11)15(17)18/h1-8H
InChIKeyWOZGEABQXHYOSY-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-chloro-4-(3-chlorophenoxy)benzaldehyde
CID 81152636
3-chloro-4-(2-fluoro-4-nitrophenoxy)benzaldehyde
CID 47453575
4-(3-bromophenoxy)-3-chlorobenzaldehyde
CID 81152635
3-chloro-4-(2-chloro-6-nitrophenoxy)benzaldehyde
CID 107717213
2-(3-formylphenoxy)-5-nitrobenzonitrile
CID 9281359
CID 175409039
CID 175409039
3-(2,4,5-trichlorophenoxy)benzaldehyde
CID 63942666
3-(5-chloro-2-nitrophenoxy)benzaldehyde
CID 63944247
3-chloro-4-(4-chloro-3-methylphenoxy)benzaldehyde
CID 81145845
2-chloro-4-nitro-1-[2-(3-nitrophenoxy)ethoxy]benzene
CID 52617910
1,3-dichloro-2-(2-chloro-4-nitrophenoxy)benzene
CID 2794565
4-amino-3-nitrophenol;4-(4-amino-3-nitrophenoxy)-3-chlorobenzaldehyde;3-chloro-4-fluorobenzaldehyde
CID 158719126

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-nitrophenoxy)benzaldehyde?
The IUPAC name of 3-chloro-4-(3-nitrophenoxy)benzaldehyde (CID 81151682) is 3-chloro-4-(3-nitrophenoxy)benzaldehyde.
What is the SMILES notation for 3-chloro-4-(3-nitrophenoxy)benzaldehyde?
The canonical SMILES for 3-chloro-4-(3-nitrophenoxy)benzaldehyde is O=Cc1ccc(Oc2cccc([N+](=O)[O-])c2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(3-nitrophenoxy)benzaldehyde?
The InChIKey is WOZGEABQXHYOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNO4/c14-12-6-9(8-16)4-5-13(12)19-11-3-1-2-10(7-11)15(17)18/h1-8H.
What are the key properties of 3-chloro-4-(3-nitrophenoxy)benzaldehyde?
3-chloro-4-(3-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-chloro-4-(3-nitrophenoxy)benzaldehyde is sourced from PubChem (CID 81151682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).