2-chloro-4-(difluoromethoxy)-6-nitrobenzaldehyde

C8H4ClF2NO4 — CID 171005098

IUPAC2-chloro-4-(difluoromethoxy)-6-nitrobenzaldehyde
SMILESO=Cc1c(Cl)cc(OC(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H4ClF2NO4/c9-6-1-4(16-8(10)11)2-7(12(14)15)5(6)3-13/h1-3,8H
InChIKeyPKKLQKGCLKPPEG-UHFFFAOYSA-N
MW251.57 g/mol
LogP2.66
Rot. Bonds4

About 2-chloro-4-(difluoromethoxy)-6-nitrobenzaldehyde

2-chloro-4-(difluoromethoxy)-6-nitrobenzaldehyde (PubChem CID 171005098) has the molecular formula C8H4ClF2NO4 and a molecular weight of 251.57 g/mol. Its IUPAC name is 2-chloro-4-(difluoromethoxy)-6-nitrobenzaldehyde.

Molecular Properties

Compound Name2-chloro-4-(difluoromethoxy)-6-nitrobenzaldehyde
PubChem CID171005098
Molecular FormulaC8H4ClF2NO4
Molecular Weight251.57 g/mol
Exact Mass250.98
IUPAC Name2-chloro-4-(difluoromethoxy)-6-nitrobenzaldehyde
SMILESO=Cc1c(Cl)cc(OC(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H4ClF2NO4/c9-6-1-4(16-8(10)11)2-7(12(14)15)5(6)3-13/h1-3,8H
InChIKeyPKKLQKGCLKPPEG-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

2-chloro-5-(difluoromethoxy)-3-nitrobenzonitrile
CID 19779377
5-chloro-2-(difluoromethoxy)-3-nitrobenzaldehyde
CID 171005168
4-(difluoromethoxy)-2-methyl-6-nitrobenzenesulfonyl chloride
CID 171027755
ethyl 3-chloro-5-(difluoromethoxy)-2-formylbenzoate
CID 171004646
4-(difluoromethoxy)-2-nitroaniline
CID 15906034
6-(difluoromethoxy)-2-fluoro-3-nitrobenzaldehyde
CID 171031933
2-chloro-6-(difluoromethyl)-4-nitropyridine-3-carbaldehyde
CID 118999855
4-(difluoromethoxy)-2,6-dimethylbenzaldehyde
CID 131524664
3-chloro-6-nitrophthalaldehyde
CID 171006758
5-(difluoromethyl)-2-formyl-3-nitrobenzenesulfonyl chloride
CID 172969737
3,6-dichloro-2-(difluoromethoxy)benzaldehyde
CID 121228177
4-(difluoromethoxy)-2-nitro-1-(trifluoromethyl)benzene
CID 71669510

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(difluoromethoxy)-6-nitrobenzaldehyde?
The IUPAC name of 2-chloro-4-(difluoromethoxy)-6-nitrobenzaldehyde (CID 171005098) is 2-chloro-4-(difluoromethoxy)-6-nitrobenzaldehyde.
What is the SMILES notation for 2-chloro-4-(difluoromethoxy)-6-nitrobenzaldehyde?
The canonical SMILES for 2-chloro-4-(difluoromethoxy)-6-nitrobenzaldehyde is O=Cc1c(Cl)cc(OC(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-4-(difluoromethoxy)-6-nitrobenzaldehyde?
The InChIKey is PKKLQKGCLKPPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF2NO4/c9-6-1-4(16-8(10)11)2-7(12(14)15)5(6)3-13/h1-3,8H.
What are the key properties of 2-chloro-4-(difluoromethoxy)-6-nitrobenzaldehyde?
2-chloro-4-(difluoromethoxy)-6-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 2-chloro-4-(difluoromethoxy)-6-nitrobenzaldehyde is sourced from PubChem (CID 171005098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).