2-fluoro-4-nitro-5-(3-propoxypropylamino)benzoic acid

C13H17FN2O5 — CID 104700112

IUPAC2-fluoro-4-nitro-5-(3-propoxypropylamino)benzoic acid
SMILESCCCOCCCNc1cc(C(=O)O)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17FN2O5/c1-2-5-21-6-3-4-15-11-7-9(13(17)18)10(14)8-12(11)16(19)20/h7-8,15H,2-6H2,1H3,(H,17,18)
InChIKeyFKQGVWGNZBRLBX-UHFFFAOYSA-N
MW300.29 g/mol
LogP2.66
Rot. Bonds9

About 2-fluoro-4-nitro-5-(3-propoxypropylamino)benzoic acid

2-fluoro-4-nitro-5-(3-propoxypropylamino)benzoic acid (PubChem CID 104700112) has the molecular formula C13H17FN2O5 and a molecular weight of 300.29 g/mol. Its IUPAC name is 2-fluoro-4-nitro-5-(3-propoxypropylamino)benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-nitro-5-(3-propoxypropylamino)benzoic acid
PubChem CID104700112
Molecular FormulaC13H17FN2O5
Molecular Weight300.29 g/mol
Exact Mass300.11
IUPAC Name2-fluoro-4-nitro-5-(3-propoxypropylamino)benzoic acid
SMILESCCCOCCCNc1cc(C(=O)O)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17FN2O5/c1-2-5-21-6-3-4-15-11-7-9(13(17)18)10(14)8-12(11)16(19)20/h7-8,15H,2-6H2,1H3,(H,17,18)
InChIKeyFKQGVWGNZBRLBX-UHFFFAOYSA-N
XLogP2.66
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-fluoro-5-(4-methylpentylamino)-4-nitrobenzoic acid
CID 104699922
2-fluoro-5-(5-methylhexylamino)-4-nitrobenzoic acid
CID 104700076
2-fluoro-5-(3-methylsulfonylpropylamino)-4-nitrobenzoic acid
CID 104699848
2-fluoro-4-nitro-5-(4,4,4-trifluorobutylamino)benzoic acid
CID 104700081
2-fluoro-5-methoxy-4-nitro-N-(3-propoxypropyl)aniline
CID 107260361
4,5-dimethoxy-2-nitro-N-(3-propoxypropyl)aniline
CID 83005885
methyl 2-fluoro-4-nitro-5-(propylamino)benzoate
CID 104699511
methyl 5-(2-ethoxyethylamino)-2-fluoro-4-nitrobenzoate
CID 104699721
2,3-difluoro-4-(3-propoxypropylamino)benzoic acid
CID 82944096
N-(3-butoxypropyl)-4-methoxy-2-nitroaniline
CID 115569626
4-[2-(dimethylamino)ethylamino]-2-fluoro-5-nitrobenzoic acid
CID 113394182
4-methoxy-2-(3-propoxypropylamino)benzoic acid
CID 82947075

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-nitro-5-(3-propoxypropylamino)benzoic acid?
The IUPAC name of 2-fluoro-4-nitro-5-(3-propoxypropylamino)benzoic acid (CID 104700112) is 2-fluoro-4-nitro-5-(3-propoxypropylamino)benzoic acid.
What is the SMILES notation for 2-fluoro-4-nitro-5-(3-propoxypropylamino)benzoic acid?
The canonical SMILES for 2-fluoro-4-nitro-5-(3-propoxypropylamino)benzoic acid is CCCOCCCNc1cc(C(=O)O)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-fluoro-4-nitro-5-(3-propoxypropylamino)benzoic acid?
The InChIKey is FKQGVWGNZBRLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O5/c1-2-5-21-6-3-4-15-11-7-9(13(17)18)10(14)8-12(11)16(19)20/h7-8,15H,2-6H2,1H3,(H,17,18).
What are the key properties of 2-fluoro-4-nitro-5-(3-propoxypropylamino)benzoic acid?
2-fluoro-4-nitro-5-(3-propoxypropylamino)benzoic acid has a molecular weight of 300.29 g/mol, XLogP of 2.66, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-nitro-5-(3-propoxypropylamino)benzoic acid is sourced from PubChem (CID 104700112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).