2-fluoro-5-[(3-hydroxycyclobutyl)methyl-methylamino]-4-nitrobenzoic acid

C13H15FN2O5 — CID 104700028

IUPAC2-fluoro-5-[(3-hydroxycyclobutyl)methyl-methylamino]-4-nitrobenzoic acid
SMILESCN(CC1CC(O)C1)c1cc(C(=O)O)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15FN2O5/c1-15(6-7-2-8(17)3-7)11-4-9(13(18)19)10(14)5-12(11)16(20)21/h4-5,7-8,17H,2-3,6H2,1H3,(H,18,19)
InChIKeyRFOYMRBDCBQXPU-UHFFFAOYSA-N
MW298.27 g/mol
LogP1.64
Rot. Bonds5

About 2-fluoro-5-[(3-hydroxycyclobutyl)methyl-methylamino]-4-nitrobenzoic acid

2-fluoro-5-[(3-hydroxycyclobutyl)methyl-methylamino]-4-nitrobenzoic acid (PubChem CID 104700028) has the molecular formula C13H15FN2O5 and a molecular weight of 298.27 g/mol. Its IUPAC name is 2-fluoro-5-[(3-hydroxycyclobutyl)methyl-methylamino]-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[(3-hydroxycyclobutyl)methyl-methylamino]-4-nitrobenzoic acid
PubChem CID104700028
Molecular FormulaC13H15FN2O5
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Name2-fluoro-5-[(3-hydroxycyclobutyl)methyl-methylamino]-4-nitrobenzoic acid
SMILESCN(CC1CC(O)C1)c1cc(C(=O)O)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15FN2O5/c1-15(6-7-2-8(17)3-7)11-4-9(13(18)19)10(14)5-12(11)16(20)21/h4-5,7-8,17H,2-3,6H2,1H3,(H,18,19)
InChIKeyRFOYMRBDCBQXPU-UHFFFAOYSA-N
XLogP1.64
TPSA103.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 51.64
H-Bond Donors ≤ 52
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

methyl 5-[cyclopropylmethyl(methyl)amino]-2-fluoro-4-nitrobenzoate
CID 104699742
5-[cyclopropylmethyl(ethyl)amino]-2-fluoro-4-nitrobenzoic acid
CID 104699962
2-fluoro-5-[methyl(2-methylsulfanylethyl)amino]-4-nitrobenzoic acid
CID 113442915
5-[cyclopentyl(methyl)amino]-2-fluoro-4-nitrobenzoic acid
CID 104699642
3-[(3-hydroxycyclobutyl)methyl-methylamino]-4-nitrobenzamide
CID 82995593
5-[[2-(ethylamino)-2-oxoethyl]-methylamino]-2-fluoro-4-nitrobenzoic acid
CID 104699822
2-fluoro-5-[methyl(2-propan-2-yloxyethyl)amino]-4-nitrobenzoic acid
CID 104700070
2-fluoro-5-[methyl(oxan-4-yl)amino]-4-nitrobenzoic acid
CID 104699726
2-fluoro-5-[2-methylpropyl(propan-2-yl)amino]-4-nitrobenzoic acid
CID 104699839
2-fluoro-5-[2-hydroxyethyl(propyl)amino]-4-nitrobenzoic acid
CID 104699777
2-fluoro-5-[2-hydroxyethyl(propan-2-yl)amino]-4-nitrobenzoic acid
CID 104699830
5-[cyclopropyl(prop-2-enyl)amino]-2-fluoro-4-nitrobenzoic acid
CID 104700098

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(3-hydroxycyclobutyl)methyl-methylamino]-4-nitrobenzoic acid?
The IUPAC name of 2-fluoro-5-[(3-hydroxycyclobutyl)methyl-methylamino]-4-nitrobenzoic acid (CID 104700028) is 2-fluoro-5-[(3-hydroxycyclobutyl)methyl-methylamino]-4-nitrobenzoic acid.
What is the SMILES notation for 2-fluoro-5-[(3-hydroxycyclobutyl)methyl-methylamino]-4-nitrobenzoic acid?
The canonical SMILES for 2-fluoro-5-[(3-hydroxycyclobutyl)methyl-methylamino]-4-nitrobenzoic acid is CN(CC1CC(O)C1)c1cc(C(=O)O)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-fluoro-5-[(3-hydroxycyclobutyl)methyl-methylamino]-4-nitrobenzoic acid?
The InChIKey is RFOYMRBDCBQXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O5/c1-15(6-7-2-8(17)3-7)11-4-9(13(18)19)10(14)5-12(11)16(20)21/h4-5,7-8,17H,2-3,6H2,1H3,(H,18,19).
What are the key properties of 2-fluoro-5-[(3-hydroxycyclobutyl)methyl-methylamino]-4-nitrobenzoic acid?
2-fluoro-5-[(3-hydroxycyclobutyl)methyl-methylamino]-4-nitrobenzoic acid has a molecular weight of 298.27 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(3-hydroxycyclobutyl)methyl-methylamino]-4-nitrobenzoic acid is sourced from PubChem (CID 104700028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).