2-fluoro-5-(4-methyl-1,4-diazepan-1-yl)-4-nitrobenzoic acid

C13H16FN3O4 — CID 104699617

IUPAC2-fluoro-5-(4-methyl-1,4-diazepan-1-yl)-4-nitrobenzoic acid
SMILESCN1CCCN(c2cc(C(=O)O)c(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H16FN3O4/c1-15-3-2-4-16(6-5-15)11-7-9(13(18)19)10(14)8-12(11)17(20)21/h7-8H,2-6H2,1H3,(H,18,19)
InChIKeyRPVHUJKETAOGBC-UHFFFAOYSA-N
MW297.29 g/mol
LogP1.57
Rot. Bonds3

About 2-fluoro-5-(4-methyl-1,4-diazepan-1-yl)-4-nitrobenzoic acid

2-fluoro-5-(4-methyl-1,4-diazepan-1-yl)-4-nitrobenzoic acid (PubChem CID 104699617) has the molecular formula C13H16FN3O4 and a molecular weight of 297.29 g/mol. Its IUPAC name is 2-fluoro-5-(4-methyl-1,4-diazepan-1-yl)-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-fluoro-5-(4-methyl-1,4-diazepan-1-yl)-4-nitrobenzoic acid
PubChem CID104699617
Molecular FormulaC13H16FN3O4
Molecular Weight297.29 g/mol
Exact Mass297.11
IUPAC Name2-fluoro-5-(4-methyl-1,4-diazepan-1-yl)-4-nitrobenzoic acid
SMILESCN1CCCN(c2cc(C(=O)O)c(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H16FN3O4/c1-15-3-2-4-16(6-5-15)11-7-9(13(18)19)10(14)8-12(11)17(20)21/h7-8H,2-6H2,1H3,(H,18,19)
InChIKeyRPVHUJKETAOGBC-UHFFFAOYSA-N
XLogP1.57
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)-4-methylpiperazine
CID 2929478
2-fluoro-5-(4-methylpiperidin-1-yl)-4-nitrobenzoic acid
CID 104699506
2-fluoro-5-morpholin-4-yl-4-nitrobenzoic acid
CID 104699515
5-(3,5-dimethylpiperidin-1-yl)-2-fluoro-4-nitrobenzoic acid
CID 104699587
1-(4-chloro-2-nitrophenyl)-4-methyl-1,4-diazepane
CID 162442759
N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanimine oxide
CID 44629877
1-[2-fluoro-5-(4-methylpiperidin-1-yl)-4-nitrophenyl]-4-methylpiperazine
CID 58638493
1-(5-bromo-2-fluoro-4-nitrophenyl)-4-methylpiperazine
CID 4166671
methyl 2-fluoro-5-morpholin-4-yl-4-nitrobenzoate
CID 104699514
methyl 2-fluoro-4-nitro-5-(1-oxo-1,4-thiazinan-4-yl)benzoate
CID 104699818
ethane;1-methyl-4-(2-nitrophenyl)-1,4-diazepane
CID 91421096
methyl 2-fluoro-5-(4-hydroxypiperidin-1-yl)-4-nitrobenzoate
CID 104699591

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(4-methyl-1,4-diazepan-1-yl)-4-nitrobenzoic acid?
The IUPAC name of 2-fluoro-5-(4-methyl-1,4-diazepan-1-yl)-4-nitrobenzoic acid (CID 104699617) is 2-fluoro-5-(4-methyl-1,4-diazepan-1-yl)-4-nitrobenzoic acid.
What is the SMILES notation for 2-fluoro-5-(4-methyl-1,4-diazepan-1-yl)-4-nitrobenzoic acid?
The canonical SMILES for 2-fluoro-5-(4-methyl-1,4-diazepan-1-yl)-4-nitrobenzoic acid is CN1CCCN(c2cc(C(=O)O)c(F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-fluoro-5-(4-methyl-1,4-diazepan-1-yl)-4-nitrobenzoic acid?
The InChIKey is RPVHUJKETAOGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O4/c1-15-3-2-4-16(6-5-15)11-7-9(13(18)19)10(14)8-12(11)17(20)21/h7-8H,2-6H2,1H3,(H,18,19).
What are the key properties of 2-fluoro-5-(4-methyl-1,4-diazepan-1-yl)-4-nitrobenzoic acid?
2-fluoro-5-(4-methyl-1,4-diazepan-1-yl)-4-nitrobenzoic acid has a molecular weight of 297.29 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(4-methyl-1,4-diazepan-1-yl)-4-nitrobenzoic acid is sourced from PubChem (CID 104699617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).