2-[5-chloro-3-(difluoromethoxy)-2-nitrophenyl]acetic acid

C9H6ClF2NO5 — CID 171007645

IUPAC2-[5-chloro-3-(difluoromethoxy)-2-nitrophenyl]acetic acid
SMILESO=C(O)Cc1cc(Cl)cc(OC(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C9H6ClF2NO5/c10-5-1-4(2-7(14)15)8(13(16)17)6(3-5)18-9(11)12/h1,3,9H,2H2,(H,14,15)
InChIKeyNEAXAGVCIWJRBR-UHFFFAOYSA-N
MW281.60 g/mol
LogP2.48
Rot. Bonds5

About 2-[5-chloro-3-(difluoromethoxy)-2-nitrophenyl]acetic acid

2-[5-chloro-3-(difluoromethoxy)-2-nitrophenyl]acetic acid (PubChem CID 171007645) has the molecular formula C9H6ClF2NO5 and a molecular weight of 281.60 g/mol. Its IUPAC name is 2-[5-chloro-3-(difluoromethoxy)-2-nitrophenyl]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-3-(difluoromethoxy)-2-nitrophenyl]acetic acid
PubChem CID171007645
Molecular FormulaC9H6ClF2NO5
Molecular Weight281.60 g/mol
Exact Mass280.99
IUPAC Name2-[5-chloro-3-(difluoromethoxy)-2-nitrophenyl]acetic acid
SMILESO=C(O)Cc1cc(Cl)cc(OC(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C9H6ClF2NO5/c10-5-1-4(2-7(14)15)8(13(16)17)6(3-5)18-9(11)12/h1,3,9H,2H2,(H,14,15)
InChIKeyNEAXAGVCIWJRBR-UHFFFAOYSA-N
XLogP2.48
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.60
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(chloromethyl)-5-(difluoromethoxy)-2-nitrophenyl]acetic acid
CID 171021323
2-[3-(difluoromethoxy)-6-fluoro-2-nitrophenyl]acetic acid
CID 171032012
2-[2-chloro-6-(difluoromethoxy)-4-nitrophenyl]acetic acid
CID 171007607
methyl 3-(chloromethyl)-5-(difluoromethoxy)-4-nitrobenzoate
CID 171019477
2-[2-(difluoromethoxy)-6-fluoro-4-nitrophenyl]acetic acid
CID 171032004
methyl 3-(bromomethyl)-5-(difluoromethoxy)-4-nitrobenzoate
CID 171017345
5-chloro-1-(chloromethyl)-3-methoxy-2-nitrobenzene
CID 171002216
2-[5-chloro-2-(difluoromethoxy)-3-methylphenyl]acetic acid
CID 171005263
2-[3-(difluoromethoxy)-5-methyl-4-nitrophenyl]-2-hydroxyacetic acid
CID 171028049
2-[5-chloro-2-(difluoromethoxy)-4-methylphenyl]acetic acid
CID 171005300
2-chloro-3-(difluoromethoxy)-5-nitrobenzoic acid
CID 171005265
2-(5-bromo-3-chloro-2-nitrophenyl)acetic acid
CID 131537690

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-3-(difluoromethoxy)-2-nitrophenyl]acetic acid?
The IUPAC name of 2-[5-chloro-3-(difluoromethoxy)-2-nitrophenyl]acetic acid (CID 171007645) is 2-[5-chloro-3-(difluoromethoxy)-2-nitrophenyl]acetic acid.
What is the SMILES notation for 2-[5-chloro-3-(difluoromethoxy)-2-nitrophenyl]acetic acid?
The canonical SMILES for 2-[5-chloro-3-(difluoromethoxy)-2-nitrophenyl]acetic acid is O=C(O)Cc1cc(Cl)cc(OC(F)F)c1[N+](=O)[O-].
What is the InChIKey of 2-[5-chloro-3-(difluoromethoxy)-2-nitrophenyl]acetic acid?
The InChIKey is NEAXAGVCIWJRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF2NO5/c10-5-1-4(2-7(14)15)8(13(16)17)6(3-5)18-9(11)12/h1,3,9H,2H2,(H,14,15).
What are the key properties of 2-[5-chloro-3-(difluoromethoxy)-2-nitrophenyl]acetic acid?
2-[5-chloro-3-(difluoromethoxy)-2-nitrophenyl]acetic acid has a molecular weight of 281.60 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-3-(difluoromethoxy)-2-nitrophenyl]acetic acid is sourced from PubChem (CID 171007645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).