5-chloro-2-(difluoromethoxy)-3-nitrobenzaldehyde

C8H4ClF2NO4 — CID 171005168

IUPAC5-chloro-2-(difluoromethoxy)-3-nitrobenzaldehyde
SMILESO=Cc1cc(Cl)cc([N+](=O)[O-])c1OC(F)F
InChIInChI=1S/C8H4ClF2NO4/c9-5-1-4(3-13)7(16-8(10)11)6(2-5)12(14)15/h1-3,8H
InChIKeyMAZKRXUOSBNCBC-UHFFFAOYSA-N
MW251.57 g/mol
LogP2.66
Rot. Bonds4

About 5-chloro-2-(difluoromethoxy)-3-nitrobenzaldehyde

5-chloro-2-(difluoromethoxy)-3-nitrobenzaldehyde (PubChem CID 171005168) has the molecular formula C8H4ClF2NO4 and a molecular weight of 251.57 g/mol. Its IUPAC name is 5-chloro-2-(difluoromethoxy)-3-nitrobenzaldehyde.

Molecular Properties

Compound Name5-chloro-2-(difluoromethoxy)-3-nitrobenzaldehyde
PubChem CID171005168
Molecular FormulaC8H4ClF2NO4
Molecular Weight251.57 g/mol
Exact Mass250.98
IUPAC Name5-chloro-2-(difluoromethoxy)-3-nitrobenzaldehyde
SMILESO=Cc1cc(Cl)cc([N+](=O)[O-])c1OC(F)F
InChIInChI=1S/C8H4ClF2NO4/c9-5-1-4(3-13)7(16-8(10)11)6(2-5)12(14)15/h1-3,8H
InChIKeyMAZKRXUOSBNCBC-UHFFFAOYSA-N
XLogP2.66
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.57
LogP ≤ 52.66
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

4-(difluoromethoxy)-3-formyl-5-nitrobenzoic acid
CID 171027420
2-(difluoromethoxy)-5-formyl-4-nitrobenzenesulfonamide
CID 171027507
2-(difluoromethoxy)-3-formyl-5-nitrobenzoic acid
CID 171027609
2-chloro-4-(difluoromethoxy)-6-nitrobenzaldehyde
CID 171005098
3-chloro-2-(difluoromethoxy)-5-fluorobenzaldehyde
CID 171002242
2-acetyl-5-chloro-3-nitrobenzaldehyde
CID 171004621
5-bromo-2-(difluoromethoxy)-1-methyl-3-nitrobenzene
CID 121227916
4-chloro-2-[[3-chloro-4-(difluoromethoxy)phenyl]iminomethyl]-6-nitrophenolate
CID 7606925
4-chloro-2,6-dinitrophenolate
CID 36690453
2-(difluoromethoxy)-4-formyl-5-nitrobenzoic acid
CID 171027654
ethyl 4-chloro-2-formyl-6-nitrobenzoate
CID 171006114
3-chloro-2-(difluoromethoxy)-1-methyl-4-nitrobenzene
CID 134625946

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(difluoromethoxy)-3-nitrobenzaldehyde?
The IUPAC name of 5-chloro-2-(difluoromethoxy)-3-nitrobenzaldehyde (CID 171005168) is 5-chloro-2-(difluoromethoxy)-3-nitrobenzaldehyde.
What is the SMILES notation for 5-chloro-2-(difluoromethoxy)-3-nitrobenzaldehyde?
The canonical SMILES for 5-chloro-2-(difluoromethoxy)-3-nitrobenzaldehyde is O=Cc1cc(Cl)cc([N+](=O)[O-])c1OC(F)F.
What is the InChIKey of 5-chloro-2-(difluoromethoxy)-3-nitrobenzaldehyde?
The InChIKey is MAZKRXUOSBNCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF2NO4/c9-5-1-4(3-13)7(16-8(10)11)6(2-5)12(14)15/h1-3,8H.
What are the key properties of 5-chloro-2-(difluoromethoxy)-3-nitrobenzaldehyde?
5-chloro-2-(difluoromethoxy)-3-nitrobenzaldehyde has a molecular weight of 251.57 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(difluoromethoxy)-3-nitrobenzaldehyde is sourced from PubChem (CID 171005168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).