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

C10H9F2NO5 — CID 171032371

IUPAC2-[5-(difluoromethoxy)-2-methyl-3-nitrophenyl]acetic acid
SMILESCc1c(CC(=O)O)cc(OC(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9F2NO5/c1-5-6(3-9(14)15)2-7(18-10(11)12)4-8(5)13(16)17/h2,4,10H,3H2,1H3,(H,14,15)
InChIKeyNFVHHKDRJXVSQP-UHFFFAOYSA-N
MW261.18 g/mol
LogP2.13
Rot. Bonds5

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

2-[5-(difluoromethoxy)-2-methyl-3-nitrophenyl]acetic acid (PubChem CID 171032371) has the molecular formula C10H9F2NO5 and a molecular weight of 261.18 g/mol. Its IUPAC name is 2-[5-(difluoromethoxy)-2-methyl-3-nitrophenyl]acetic acid.

Molecular Properties

Compound Name2-[5-(difluoromethoxy)-2-methyl-3-nitrophenyl]acetic acid
PubChem CID171032371
Molecular FormulaC10H9F2NO5
Molecular Weight261.18 g/mol
Exact Mass261.04
IUPAC Name2-[5-(difluoromethoxy)-2-methyl-3-nitrophenyl]acetic acid
SMILESCc1c(CC(=O)O)cc(OC(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9F2NO5/c1-5-6(3-9(14)15)2-7(18-10(11)12)4-8(5)13(16)17/h2,4,10H,3H2,1H3,(H,14,15)
InChIKeyNFVHHKDRJXVSQP-UHFFFAOYSA-N
XLogP2.13
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.18
LogP ≤ 52.13
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-[4-(difluoromethoxy)-2-methyl-6-nitrophenyl]acetic acid
CID 171032367
2-[3-(bromomethyl)-5-(difluoromethoxy)-2-methylphenyl]acetic acid
CID 171023330
2-[3-(chloromethyl)-5-(difluoromethoxy)-2-nitrophenyl]acetic acid
CID 171021323
1-[4-(difluoromethoxy)-2-nitrophenyl]propan-2-one
CID 118813264
2-(5-bromo-2-methyl-3-nitrophenyl)acetic acid
CID 53482079
2-[4-(difluoromethoxy)-2-methyl-6-nitrophenyl]-2-hydroxyacetic acid
CID 171027896
1-[2-bromo-5-(difluoromethoxy)-3-nitrophenyl]ethanone
CID 171032963
2-[2-cyano-4-(difluoromethoxy)-6-ethylphenyl]acetic acid
CID 135742926
ethyl 2-(bromomethyl)-5-(difluoromethoxy)-3-nitrobenzoate
CID 171017170
5-bromo-1-(difluoromethoxy)-2-methyl-3-nitrobenzene
CID 118805782
methyl 2-(bromomethyl)-5-(difluoromethoxy)-3-nitrobenzoate
CID 171017661
ethyl 2-[3-(chloromethyl)-5-(difluoromethoxy)-2-nitrophenyl]acetate
CID 171019309

Frequently Asked Questions

What is the IUPAC name of 2-[5-(difluoromethoxy)-2-methyl-3-nitrophenyl]acetic acid?
The IUPAC name of 2-[5-(difluoromethoxy)-2-methyl-3-nitrophenyl]acetic acid (CID 171032371) is 2-[5-(difluoromethoxy)-2-methyl-3-nitrophenyl]acetic acid.
What is the SMILES notation for 2-[5-(difluoromethoxy)-2-methyl-3-nitrophenyl]acetic acid?
The canonical SMILES for 2-[5-(difluoromethoxy)-2-methyl-3-nitrophenyl]acetic acid is Cc1c(CC(=O)O)cc(OC(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-[5-(difluoromethoxy)-2-methyl-3-nitrophenyl]acetic acid?
The InChIKey is NFVHHKDRJXVSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NO5/c1-5-6(3-9(14)15)2-7(18-10(11)12)4-8(5)13(16)17/h2,4,10H,3H2,1H3,(H,14,15).
What are the key properties of 2-[5-(difluoromethoxy)-2-methyl-3-nitrophenyl]acetic acid?
2-[5-(difluoromethoxy)-2-methyl-3-nitrophenyl]acetic acid has a molecular weight of 261.18 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(difluoromethoxy)-2-methyl-3-nitrophenyl]acetic acid is sourced from PubChem (CID 171032371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).