2-[2-chloro-6-(difluoromethoxy)-4-nitrophenyl]acetic acid

C9H6ClF2NO5 — CID 171007607

IUPAC2-[2-chloro-6-(difluoromethoxy)-4-nitrophenyl]acetic acid
SMILESO=C(O)Cc1c(Cl)cc([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C9H6ClF2NO5/c10-6-1-4(13(16)17)2-7(18-9(11)12)5(6)3-8(14)15/h1-2,9H,3H2,(H,14,15)
InChIKeyAKIIXCVPFHZVES-UHFFFAOYSA-N
MW281.60 g/mol
LogP2.48
Rot. Bonds5

About 2-[2-chloro-6-(difluoromethoxy)-4-nitrophenyl]acetic acid

2-[2-chloro-6-(difluoromethoxy)-4-nitrophenyl]acetic acid (PubChem CID 171007607) has the molecular formula C9H6ClF2NO5 and a molecular weight of 281.60 g/mol. Its IUPAC name is 2-[2-chloro-6-(difluoromethoxy)-4-nitrophenyl]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-6-(difluoromethoxy)-4-nitrophenyl]acetic acid
PubChem CID171007607
Molecular FormulaC9H6ClF2NO5
Molecular Weight281.60 g/mol
Exact Mass280.99
IUPAC Name2-[2-chloro-6-(difluoromethoxy)-4-nitrophenyl]acetic acid
SMILESO=C(O)Cc1c(Cl)cc([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C9H6ClF2NO5/c10-6-1-4(13(16)17)2-7(18-9(11)12)5(6)3-8(14)15/h1-2,9H,3H2,(H,14,15)
InChIKeyAKIIXCVPFHZVES-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-[2-(difluoromethoxy)-6-fluoro-4-nitrophenyl]acetic acid
CID 171032004
2-(2-chloro-6-methyl-4-nitrophenyl)acetic acid
CID 118994614
2-[5-chloro-3-(difluoromethoxy)-2-nitrophenyl]acetic acid
CID 171007645
2-chloro-3-(difluoromethoxy)-5-nitrobenzoic acid
CID 171005265
ethyl 2-[2-(chloromethyl)-3-(difluoromethoxy)-5-nitrophenyl]acetate
CID 171019460
2-[3-(difluoromethoxy)-6-fluoro-2-nitrophenyl]acetic acid
CID 171032012
2-[2-bromo-6-chloro-3-(difluoromethoxy)phenyl]acetic acid
CID 171000608
2-(2-formyl-6-methoxy-4-nitrophenyl)acetic acid
CID 171023666
2-[4-(difluoromethoxy)-2-methyl-6-nitrophenyl]acetic acid
CID 171032367
2-[5-chloro-2-(difluoromethoxy)-4-methylphenyl]acetic acid
CID 171005300
2-[3-(chloromethyl)-5-(difluoromethoxy)-2-nitrophenyl]acetic acid
CID 171021323
2-(difluoromethoxy)-4-nitrophenol
CID 118799292

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-(difluoromethoxy)-4-nitrophenyl]acetic acid?
The IUPAC name of 2-[2-chloro-6-(difluoromethoxy)-4-nitrophenyl]acetic acid (CID 171007607) is 2-[2-chloro-6-(difluoromethoxy)-4-nitrophenyl]acetic acid.
What is the SMILES notation for 2-[2-chloro-6-(difluoromethoxy)-4-nitrophenyl]acetic acid?
The canonical SMILES for 2-[2-chloro-6-(difluoromethoxy)-4-nitrophenyl]acetic acid is O=C(O)Cc1c(Cl)cc([N+](=O)[O-])cc1OC(F)F.
What is the InChIKey of 2-[2-chloro-6-(difluoromethoxy)-4-nitrophenyl]acetic acid?
The InChIKey is AKIIXCVPFHZVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF2NO5/c10-6-1-4(13(16)17)2-7(18-9(11)12)5(6)3-8(14)15/h1-2,9H,3H2,(H,14,15).
What are the key properties of 2-[2-chloro-6-(difluoromethoxy)-4-nitrophenyl]acetic acid?
2-[2-chloro-6-(difluoromethoxy)-4-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-[2-chloro-6-(difluoromethoxy)-4-nitrophenyl]acetic acid is sourced from PubChem (CID 171007607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).