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

C11H13FN2O4S — CID 113442915

IUPAC2-fluoro-5-[methyl(2-methylsulfanylethyl)amino]-4-nitrobenzoic acid
SMILESCSCCN(C)c1cc(C(=O)O)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13FN2O4S/c1-13(3-4-19-2)9-5-7(11(15)16)8(12)6-10(9)14(17)18/h5-6H,3-4H2,1-2H3,(H,15,16)
InChIKeyDYEOYYHDQCUSEX-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.23
Rot. Bonds6

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

2-fluoro-5-[methyl(2-methylsulfanylethyl)amino]-4-nitrobenzoic acid (PubChem CID 113442915) has the molecular formula C11H13FN2O4S and a molecular weight of 288.30 g/mol. Its IUPAC name is 2-fluoro-5-[methyl(2-methylsulfanylethyl)amino]-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[methyl(2-methylsulfanylethyl)amino]-4-nitrobenzoic acid
PubChem CID113442915
Molecular FormulaC11H13FN2O4S
Molecular Weight288.30 g/mol
Exact Mass288.06
IUPAC Name2-fluoro-5-[methyl(2-methylsulfanylethyl)amino]-4-nitrobenzoic acid
SMILESCSCCN(C)c1cc(C(=O)O)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13FN2O4S/c1-13(3-4-19-2)9-5-7(11(15)16)8(12)6-10(9)14(17)18/h5-6H,3-4H2,1-2H3,(H,15,16)
InChIKeyDYEOYYHDQCUSEX-UHFFFAOYSA-N
XLogP2.23
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.23
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-propan-2-yloxyethyl)amino]-4-nitrobenzoic acid
CID 104700070
3-[methyl(2-methylsulfanylethyl)amino]-4-nitrobenzoic acid
CID 112660333
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
2-fluoro-5-[2-hydroxyethyl(propan-2-yl)amino]-4-nitrobenzoic acid
CID 104699830
2-fluoro-5-[2-hydroxyethyl(propyl)amino]-4-nitrobenzoic acid
CID 104699777
4-fluoro-5-[methyl(1-methylsulfanylpropan-2-yl)amino]-2-nitrobenzoic acid
CID 115986021
2-fluoro-5-[2-methylpropyl(propan-2-yl)amino]-4-nitrobenzoic acid
CID 104699839
5-[cyclopentyl(methyl)amino]-2-fluoro-4-nitrobenzoic acid
CID 104699642
5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-fluoro-4-nitrobenzoic acid
CID 107480363
2-fluoro-5-[methyl(oxan-4-yl)amino]-4-nitrobenzoic acid
CID 104699726
2-fluoro-4-nitro-5-propylsulfanylbenzoic acid
CID 104700174

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[methyl(2-methylsulfanylethyl)amino]-4-nitrobenzoic acid?
The IUPAC name of 2-fluoro-5-[methyl(2-methylsulfanylethyl)amino]-4-nitrobenzoic acid (CID 113442915) is 2-fluoro-5-[methyl(2-methylsulfanylethyl)amino]-4-nitrobenzoic acid.
What is the SMILES notation for 2-fluoro-5-[methyl(2-methylsulfanylethyl)amino]-4-nitrobenzoic acid?
The canonical SMILES for 2-fluoro-5-[methyl(2-methylsulfanylethyl)amino]-4-nitrobenzoic acid is CSCCN(C)c1cc(C(=O)O)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-fluoro-5-[methyl(2-methylsulfanylethyl)amino]-4-nitrobenzoic acid?
The InChIKey is DYEOYYHDQCUSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O4S/c1-13(3-4-19-2)9-5-7(11(15)16)8(12)6-10(9)14(17)18/h5-6H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 2-fluoro-5-[methyl(2-methylsulfanylethyl)amino]-4-nitrobenzoic acid?
2-fluoro-5-[methyl(2-methylsulfanylethyl)amino]-4-nitrobenzoic acid has a molecular weight of 288.30 g/mol, XLogP of 2.23, 6 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-methylsulfanylethyl)amino]-4-nitrobenzoic acid is sourced from PubChem (CID 113442915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).