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

C13H15FN2O4 — CID 104699642

IUPAC5-[cyclopentyl(methyl)amino]-2-fluoro-4-nitrobenzoic acid
SMILESCN(c1cc(C(=O)O)c(F)cc1[N+](=O)[O-])C1CCCC1
InChIInChI=1S/C13H15FN2O4/c1-15(8-4-2-3-5-8)11-6-9(13(17)18)10(14)7-12(11)16(19)20/h6-8H,2-5H2,1H3,(H,17,18)
InChIKeyQSZZJSDBXYWTSK-UHFFFAOYSA-N
MW282.27 g/mol
LogP2.81
Rot. Bonds4

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

5-[cyclopentyl(methyl)amino]-2-fluoro-4-nitrobenzoic acid (PubChem CID 104699642) has the molecular formula C13H15FN2O4 and a molecular weight of 282.27 g/mol. Its IUPAC name is 5-[cyclopentyl(methyl)amino]-2-fluoro-4-nitrobenzoic acid.

Molecular Properties

Compound Name5-[cyclopentyl(methyl)amino]-2-fluoro-4-nitrobenzoic acid
PubChem CID104699642
Molecular FormulaC13H15FN2O4
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Name5-[cyclopentyl(methyl)amino]-2-fluoro-4-nitrobenzoic acid
SMILESCN(c1cc(C(=O)O)c(F)cc1[N+](=O)[O-])C1CCCC1
InChIInChI=1S/C13H15FN2O4/c1-15(8-4-2-3-5-8)11-6-9(13(17)18)10(14)7-12(11)16(19)20/h6-8H,2-5H2,1H3,(H,17,18)
InChIKeyQSZZJSDBXYWTSK-UHFFFAOYSA-N
XLogP2.81
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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(oxan-4-yl)amino]-4-nitrobenzoic acid
CID 104699726
3-[cycloheptyl(methyl)amino]-4-nitrobenzoic acid
CID 82769878
5-[cyclopropylmethyl(ethyl)amino]-2-fluoro-4-nitrobenzoic acid
CID 104699962
2-[cyclopentyl(methyl)amino]-5-nitrobenzoic acid
CID 43213288
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-fluoro-5-[2-methylpropyl(propan-2-yl)amino]-4-nitrobenzoic acid
CID 104699839
3-[cycloheptyl(methyl)amino]-2-nitrobenzoic acid
CID 115542201
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-fluoro-5-[methyl(2-propan-2-yloxyethyl)amino]-4-nitrobenzoic acid
CID 104700070
5-cyclopropyloxy-2-fluoro-4-nitrobenzoic acid
CID 170396033

Frequently Asked Questions

What is the IUPAC name of 5-[cyclopentyl(methyl)amino]-2-fluoro-4-nitrobenzoic acid?
The IUPAC name of 5-[cyclopentyl(methyl)amino]-2-fluoro-4-nitrobenzoic acid (CID 104699642) is 5-[cyclopentyl(methyl)amino]-2-fluoro-4-nitrobenzoic acid.
What is the SMILES notation for 5-[cyclopentyl(methyl)amino]-2-fluoro-4-nitrobenzoic acid?
The canonical SMILES for 5-[cyclopentyl(methyl)amino]-2-fluoro-4-nitrobenzoic acid is CN(c1cc(C(=O)O)c(F)cc1[N+](=O)[O-])C1CCCC1.
What is the InChIKey of 5-[cyclopentyl(methyl)amino]-2-fluoro-4-nitrobenzoic acid?
The InChIKey is QSZZJSDBXYWTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4/c1-15(8-4-2-3-5-8)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 5-[cyclopentyl(methyl)amino]-2-fluoro-4-nitrobenzoic acid?
5-[cyclopentyl(methyl)amino]-2-fluoro-4-nitrobenzoic acid has a molecular weight of 282.27 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[cyclopentyl(methyl)amino]-2-fluoro-4-nitrobenzoic acid is sourced from PubChem (CID 104699642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).