2-(3-fluoropropoxy)-6-nitrobenzoic acid

C10H10FNO5 — CID 107341286

IUPAC2-(3-fluoropropoxy)-6-nitrobenzoic acid
SMILESO=C(O)c1c(OCCCF)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H10FNO5/c11-5-2-6-17-8-4-1-3-7(12(15)16)9(8)10(13)14/h1,3-4H,2,5-6H2,(H,13,14)
InChIKeyTYDPQMUPAODUKA-UHFFFAOYSA-N
MW243.19 g/mol
LogP2.03
Rot. Bonds6

About 2-(3-fluoropropoxy)-6-nitrobenzoic acid

2-(3-fluoropropoxy)-6-nitrobenzoic acid (PubChem CID 107341286) has the molecular formula C10H10FNO5 and a molecular weight of 243.19 g/mol. Its IUPAC name is 2-(3-fluoropropoxy)-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-(3-fluoropropoxy)-6-nitrobenzoic acid
PubChem CID107341286
Molecular FormulaC10H10FNO5
Molecular Weight243.19 g/mol
Exact Mass243.05
IUPAC Name2-(3-fluoropropoxy)-6-nitrobenzoic acid
SMILESO=C(O)c1c(OCCCF)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H10FNO5/c11-5-2-6-17-8-4-1-3-7(12(15)16)9(8)10(13)14/h1,3-4H,2,5-6H2,(H,13,14)
InChIKeyTYDPQMUPAODUKA-UHFFFAOYSA-N
XLogP2.03
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.19
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-nitro-6-octadecoxybenzoic acid
CID 68844040
2-(3-ethylsulfonylpropoxy)-6-nitrobenzoic acid
CID 107341226
2-(3-methylsulfonylpropoxy)-6-nitrobenzoic acid
CID 107341239
2-(3-morpholin-4-ylpropoxy)-6-nitrobenzoic acid
CID 175238425
2-(2-methylprop-2-enoxy)-6-nitrobenzoic acid
CID 107341177
2-nitro-6-(pyridin-4-ylmethoxy)benzoic acid
CID 107341336
2-[2-(2-methylpyrazol-3-yl)ethoxy]-6-nitrobenzoic acid
CID 107341234
2-nitro-6-[2-(oxolan-2-yl)ethoxy]benzoic acid
CID 107341160
2-nitro-6-(1,3-thiazol-5-ylmethoxy)benzoic acid
CID 107341203
2-[(3-chlorophenyl)methoxy]-6-nitrobenzoic acid
CID 107341341
2-[(2-fluorophenoxy)methyl]-6-nitrobenzoic acid
CID 104825111
2-[(3-chloro-4-pyridinyl)methoxy]-6-nitrobenzoic acid
CID 107341394

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoropropoxy)-6-nitrobenzoic acid?
The IUPAC name of 2-(3-fluoropropoxy)-6-nitrobenzoic acid (CID 107341286) is 2-(3-fluoropropoxy)-6-nitrobenzoic acid.
What is the SMILES notation for 2-(3-fluoropropoxy)-6-nitrobenzoic acid?
The canonical SMILES for 2-(3-fluoropropoxy)-6-nitrobenzoic acid is O=C(O)c1c(OCCCF)cccc1[N+](=O)[O-].
What is the InChIKey of 2-(3-fluoropropoxy)-6-nitrobenzoic acid?
The InChIKey is TYDPQMUPAODUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO5/c11-5-2-6-17-8-4-1-3-7(12(15)16)9(8)10(13)14/h1,3-4H,2,5-6H2,(H,13,14).
What are the key properties of 2-(3-fluoropropoxy)-6-nitrobenzoic acid?
2-(3-fluoropropoxy)-6-nitrobenzoic acid has a molecular weight of 243.19 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoropropoxy)-6-nitrobenzoic acid is sourced from PubChem (CID 107341286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).