2-fluoro-5-[methyl(oxan-4-yl)amino]-4-nitrobenzoic acid

C13H15FN2O5 — CID 104699726

IUPAC2-fluoro-5-[methyl(oxan-4-yl)amino]-4-nitrobenzoic acid
SMILESCN(c1cc(C(=O)O)c(F)cc1[N+](=O)[O-])C1CCOCC1
InChIInChI=1S/C13H15FN2O5/c1-15(8-2-4-21-5-3-8)11-6-9(13(17)18)10(14)7-12(11)16(19)20/h6-8H,2-5H2,1H3,(H,17,18)
InChIKeyGTWFWJRSOBCKSZ-UHFFFAOYSA-N
MW298.27 g/mol
LogP2.05
Rot. Bonds4

About 2-fluoro-5-[methyl(oxan-4-yl)amino]-4-nitrobenzoic acid

2-fluoro-5-[methyl(oxan-4-yl)amino]-4-nitrobenzoic acid (PubChem CID 104699726) has the molecular formula C13H15FN2O5 and a molecular weight of 298.27 g/mol. Its IUPAC name is 2-fluoro-5-[methyl(oxan-4-yl)amino]-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[methyl(oxan-4-yl)amino]-4-nitrobenzoic acid
PubChem CID104699726
Molecular FormulaC13H15FN2O5
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Name2-fluoro-5-[methyl(oxan-4-yl)amino]-4-nitrobenzoic acid
SMILESCN(c1cc(C(=O)O)c(F)cc1[N+](=O)[O-])C1CCOCC1
InChIInChI=1S/C13H15FN2O5/c1-15(8-2-4-21-5-3-8)11-6-9(13(17)18)10(14)7-12(11)16(19)20/h6-8H,2-5H2,1H3,(H,17,18)
InChIKeyGTWFWJRSOBCKSZ-UHFFFAOYSA-N
XLogP2.05
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 52.05
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

5-[cyclopentyl(methyl)amino]-2-fluoro-4-nitrobenzoic acid
CID 104699642
5-amino-2-fluoro-4-[methyl(oxolan-3-yl)amino]benzoic acid
CID 113394278
2-[methyl(oxan-4-yl)amino]-3-nitrobenzoic acid
CID 115932196
5-[cyclopropylmethyl(ethyl)amino]-2-fluoro-4-nitrobenzoic acid
CID 104699962
5-[cyclopropyl(prop-2-enyl)amino]-2-fluoro-4-nitrobenzoic acid
CID 104700098
2-fluoro-5-[(3-hydroxycyclobutyl)methyl-methylamino]-4-nitrobenzoic acid
CID 104700028
2-[methyl(oxolan-3-yl)amino]-5-nitrobenzoic acid
CID 82740438
2-fluoro-5-morpholin-4-yl-4-nitrobenzoic acid
CID 104699515
4,5-difluoro-N-methyl-2-nitro-N-(oxolan-3-yl)benzamide
CID 78997229
2-fluoro-5-[2-methylpropyl(propan-2-yl)amino]-4-nitrobenzoic acid
CID 104699839
2-fluoro-5-[2-hydroxyethyl(propan-2-yl)amino]-4-nitrobenzoic acid
CID 104699830
2-fluoro-5-[methyl(2-methylsulfanylethyl)amino]-4-nitrobenzoic acid
CID 113442915

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[methyl(oxan-4-yl)amino]-4-nitrobenzoic acid?
The IUPAC name of 2-fluoro-5-[methyl(oxan-4-yl)amino]-4-nitrobenzoic acid (CID 104699726) is 2-fluoro-5-[methyl(oxan-4-yl)amino]-4-nitrobenzoic acid.
What is the SMILES notation for 2-fluoro-5-[methyl(oxan-4-yl)amino]-4-nitrobenzoic acid?
The canonical SMILES for 2-fluoro-5-[methyl(oxan-4-yl)amino]-4-nitrobenzoic acid is CN(c1cc(C(=O)O)c(F)cc1[N+](=O)[O-])C1CCOCC1.
What is the InChIKey of 2-fluoro-5-[methyl(oxan-4-yl)amino]-4-nitrobenzoic acid?
The InChIKey is GTWFWJRSOBCKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O5/c1-15(8-2-4-21-5-3-8)11-6-9(13(17)18)10(14)7-12(11)16(19)20/h6-8H,2-5H2,1H3,(H,17,18).
What are the key properties of 2-fluoro-5-[methyl(oxan-4-yl)amino]-4-nitrobenzoic acid?
2-fluoro-5-[methyl(oxan-4-yl)amino]-4-nitrobenzoic acid has a molecular weight of 298.27 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[methyl(oxan-4-yl)amino]-4-nitrobenzoic acid is sourced from PubChem (CID 104699726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).