2-fluoro-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-nitrobenzoic acid

C12H15FN2O6 — CID 107865932

IUPAC2-fluoro-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-nitrobenzoic acid
SMILESCCC(CO)(CO)Nc1cc(C(=O)O)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15FN2O6/c1-2-12(5-16,6-17)14-9-3-7(11(18)19)8(13)4-10(9)15(20)21/h3-4,14,16-17H,2,5-6H2,1H3,(H,18,19)
InChIKeyPFJYETAKVLZKOI-UHFFFAOYSA-N
MW302.26 g/mol
LogP0.98
Rot. Bonds7

About 2-fluoro-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-nitrobenzoic acid

2-fluoro-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-nitrobenzoic acid (PubChem CID 107865932) has the molecular formula C12H15FN2O6 and a molecular weight of 302.26 g/mol. Its IUPAC name is 2-fluoro-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-nitrobenzoic acid
PubChem CID107865932
Molecular FormulaC12H15FN2O6
Molecular Weight302.26 g/mol
Exact Mass302.09
IUPAC Name2-fluoro-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-nitrobenzoic acid
SMILESCCC(CO)(CO)Nc1cc(C(=O)O)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15FN2O6/c1-2-12(5-16,6-17)14-9-3-7(11(18)19)8(13)4-10(9)15(20)21/h3-4,14,16-17H,2,5-6H2,1H3,(H,18,19)
InChIKeyPFJYETAKVLZKOI-UHFFFAOYSA-N
XLogP0.98
TPSA132.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

2,4-difluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-nitrobenzamide
CID 107866615
2-fluoro-5-(2-methylpentan-3-ylamino)-4-nitrobenzoic acid
CID 104699807
4-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-2-fluoro-5-nitrobenzoic acid
CID 106096925
2-fluoro-5-[(1-hydroxy-3-methoxypropan-2-yl)amino]-4-nitrobenzoic acid
CID 106190201
2-fluoro-4-nitro-5-(piperidin-1-ylamino)benzoic acid
CID 104700116
2-ethyl-2-N-(4-fluoro-5-methyl-2-nitrophenyl)butane-1,2-diamine
CID 103594177
2-fluoro-4-nitro-5-(4,4,4-trifluorobutylamino)benzoic acid
CID 104700081
4-(ethylamino)-5-nitrophthalic acid
CID 4244645
5-[(1-amino-1-oxopropan-2-yl)amino]-2-fluoro-4-nitrobenzoic acid
CID 113442894
2-ethyl-2-(4-fluoro-5-methyl-2-nitroanilino)butanoic acid
CID 103591201
2-fluoro-5-(4-methylpentylamino)-4-nitrobenzoic acid
CID 104699922
2-fluoro-4-nitro-5-(3-propoxypropylamino)benzoic acid
CID 104700112

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-nitrobenzoic acid?
The IUPAC name of 2-fluoro-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-nitrobenzoic acid (CID 107865932) is 2-fluoro-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-nitrobenzoic acid.
What is the SMILES notation for 2-fluoro-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-nitrobenzoic acid?
The canonical SMILES for 2-fluoro-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-nitrobenzoic acid is CCC(CO)(CO)Nc1cc(C(=O)O)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-fluoro-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-nitrobenzoic acid?
The InChIKey is PFJYETAKVLZKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O6/c1-2-12(5-16,6-17)14-9-3-7(11(18)19)8(13)4-10(9)15(20)21/h3-4,14,16-17H,2,5-6H2,1H3,(H,18,19).
What are the key properties of 2-fluoro-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-nitrobenzoic acid?
2-fluoro-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-nitrobenzoic acid has a molecular weight of 302.26 g/mol, XLogP of 0.98, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-nitrobenzoic acid is sourced from PubChem (CID 107865932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).