2-fluoro-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-5-nitrobenzoic acid

C11H13FN2O6 — CID 106190163

IUPAC2-fluoro-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-5-nitrobenzoic acid
SMILESCOCC(CO)Nc1cc(F)c(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13FN2O6/c1-20-5-6(4-15)13-9-3-8(12)7(11(16)17)2-10(9)14(18)19/h2-3,6,13,15H,4-5H2,1H3,(H,16,17)
InChIKeyFBZHUHHNNUOHND-UHFFFAOYSA-N
MW288.23 g/mol
LogP0.85
Rot. Bonds7

About 2-fluoro-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-5-nitrobenzoic acid

2-fluoro-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-5-nitrobenzoic acid (PubChem CID 106190163) has the molecular formula C11H13FN2O6 and a molecular weight of 288.23 g/mol. Its IUPAC name is 2-fluoro-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-5-nitrobenzoic acid
PubChem CID106190163
Molecular FormulaC11H13FN2O6
Molecular Weight288.23 g/mol
Exact Mass288.08
IUPAC Name2-fluoro-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-5-nitrobenzoic acid
SMILESCOCC(CO)Nc1cc(F)c(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13FN2O6/c1-20-5-6(4-15)13-9-3-8(12)7(11(16)17)2-10(9)14(18)19/h2-3,6,13,15H,4-5H2,1H3,(H,16,17)
InChIKeyFBZHUHHNNUOHND-UHFFFAOYSA-N
XLogP0.85
TPSA121.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 50.85
H-Bond Donors ≤ 53
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-fluoro-5-[(1-hydroxy-3-methoxypropan-2-yl)amino]-4-nitrobenzoic acid
CID 106190201
2-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-5-nitrobenzoic acid
CID 106161834
2-(5-chloro-2-nitroanilino)-3-methoxypropan-1-ol
CID 114155543
3-methoxy-2-(5-methoxy-2-nitroanilino)propan-1-ol
CID 106186479
2-fluoro-4-(2-methoxypropylamino)-5-nitrobenzoic acid
CID 102698556
4-bromo-5-fluoro-N-(1-methoxybutan-2-yl)-2-nitroaniline
CID 66110283
2-(4-chloro-5-fluoro-2-nitroanilino)-3-methoxypropanoic acid
CID 81078775
2-[(1-hydroxy-3-methoxypropan-2-yl)amino]-5-nitropyridine-3-carboxylic acid
CID 106190136
2-fluoro-5-(2-methylpentan-3-ylamino)-4-nitrobenzoic acid
CID 104699807
5-[(1-amino-1-oxopropan-2-yl)amino]-2-fluoro-4-nitrobenzoic acid
CID 113442894
2-(4-fluoro-5-methoxy-2-nitroanilino)-3-methoxypropanoic acid
CID 81078496
4-[2-(dimethylamino)ethylamino]-2-fluoro-5-nitrobenzoic acid
CID 113394182

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-5-nitrobenzoic acid?
The IUPAC name of 2-fluoro-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-5-nitrobenzoic acid (CID 106190163) is 2-fluoro-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-5-nitrobenzoic acid.
What is the SMILES notation for 2-fluoro-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-5-nitrobenzoic acid?
The canonical SMILES for 2-fluoro-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-5-nitrobenzoic acid is COCC(CO)Nc1cc(F)c(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 2-fluoro-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-5-nitrobenzoic acid?
The InChIKey is FBZHUHHNNUOHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O6/c1-20-5-6(4-15)13-9-3-8(12)7(11(16)17)2-10(9)14(18)19/h2-3,6,13,15H,4-5H2,1H3,(H,16,17).
What are the key properties of 2-fluoro-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-5-nitrobenzoic acid?
2-fluoro-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-5-nitrobenzoic acid has a molecular weight of 288.23 g/mol, XLogP of 0.85, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-5-nitrobenzoic acid is sourced from PubChem (CID 106190163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).