2-fluoro-5-[methyl(2-propan-2-yloxyethyl)amino]-4-nitrobenzoic acid

C13H17FN2O5 — CID 104700070

IUPAC2-fluoro-5-[methyl(2-propan-2-yloxyethyl)amino]-4-nitrobenzoic acid
SMILESCC(C)OCCN(C)c1cc(C(=O)O)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17FN2O5/c1-8(2)21-5-4-15(3)11-6-9(13(17)18)10(14)7-12(11)16(19)20/h6-8H,4-5H2,1-3H3,(H,17,18)
InChIKeyORLRBYROTKIZOE-UHFFFAOYSA-N
MW300.29 g/mol
LogP2.29
Rot. Bonds7

About 2-fluoro-5-[methyl(2-propan-2-yloxyethyl)amino]-4-nitrobenzoic acid

2-fluoro-5-[methyl(2-propan-2-yloxyethyl)amino]-4-nitrobenzoic acid (PubChem CID 104700070) has the molecular formula C13H17FN2O5 and a molecular weight of 300.29 g/mol. Its IUPAC name is 2-fluoro-5-[methyl(2-propan-2-yloxyethyl)amino]-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[methyl(2-propan-2-yloxyethyl)amino]-4-nitrobenzoic acid
PubChem CID104700070
Molecular FormulaC13H17FN2O5
Molecular Weight300.29 g/mol
Exact Mass300.11
IUPAC Name2-fluoro-5-[methyl(2-propan-2-yloxyethyl)amino]-4-nitrobenzoic acid
SMILESCC(C)OCCN(C)c1cc(C(=O)O)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17FN2O5/c1-8(2)21-5-4-15(3)11-6-9(13(17)18)10(14)7-12(11)16(19)20/h6-8H,4-5H2,1-3H3,(H,17,18)
InChIKeyORLRBYROTKIZOE-UHFFFAOYSA-N
XLogP2.29
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 52.29
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

2-fluoro-5-[methyl(2-methylsulfanylethyl)amino]-4-nitrobenzoic acid
CID 113442915
2-fluoro-5-[2-hydroxyethyl(propan-2-yl)amino]-4-nitrobenzoic acid
CID 104699830
2-[methyl(2-propan-2-yloxyethyl)amino]-3-nitrobenzoic acid
CID 115932531
2-fluoro-5-[2-methylpropyl(propan-2-yl)amino]-4-nitrobenzoic acid
CID 104699839
5-[[2-(ethylamino)-2-oxoethyl]-methylamino]-2-fluoro-4-nitrobenzoic acid
CID 104699822
2-fluoro-5-[(3-hydroxycyclobutyl)methyl-methylamino]-4-nitrobenzoic acid
CID 104700028
5-[cyclopentyl(methyl)amino]-2-fluoro-4-nitrobenzoic acid
CID 104699642
4-[2-methoxyethyl(methyl)amino]-2-methyl-5-nitrobenzoic acid
CID 151745509
2-fluoro-5-[2-hydroxyethyl(propyl)amino]-4-nitrobenzoic acid
CID 104699777
2-fluoro-5-[methyl(oxan-4-yl)amino]-4-nitrobenzoic acid
CID 104699726
5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-fluoro-4-nitrobenzoic acid
CID 107480363
methyl 2-amino-4-fluoro-5-[methyl(2-propan-2-yloxyethyl)amino]benzoate
CID 81062018

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[methyl(2-propan-2-yloxyethyl)amino]-4-nitrobenzoic acid?
The IUPAC name of 2-fluoro-5-[methyl(2-propan-2-yloxyethyl)amino]-4-nitrobenzoic acid (CID 104700070) is 2-fluoro-5-[methyl(2-propan-2-yloxyethyl)amino]-4-nitrobenzoic acid.
What is the SMILES notation for 2-fluoro-5-[methyl(2-propan-2-yloxyethyl)amino]-4-nitrobenzoic acid?
The canonical SMILES for 2-fluoro-5-[methyl(2-propan-2-yloxyethyl)amino]-4-nitrobenzoic acid is CC(C)OCCN(C)c1cc(C(=O)O)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-fluoro-5-[methyl(2-propan-2-yloxyethyl)amino]-4-nitrobenzoic acid?
The InChIKey is ORLRBYROTKIZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O5/c1-8(2)21-5-4-15(3)11-6-9(13(17)18)10(14)7-12(11)16(19)20/h6-8H,4-5H2,1-3H3,(H,17,18).
What are the key properties of 2-fluoro-5-[methyl(2-propan-2-yloxyethyl)amino]-4-nitrobenzoic acid?
2-fluoro-5-[methyl(2-propan-2-yloxyethyl)amino]-4-nitrobenzoic acid has a molecular weight of 300.29 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[methyl(2-propan-2-yloxyethyl)amino]-4-nitrobenzoic acid is sourced from PubChem (CID 104700070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).