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

C12H15FN2O6 — CID 106161834

IUPAC2-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-5-nitrobenzoic acid
SMILESCOCC(CCO)Nc1cc(F)c(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15FN2O6/c1-21-6-7(2-3-16)14-10-5-9(13)8(12(17)18)4-11(10)15(19)20/h4-5,7,14,16H,2-3,6H2,1H3,(H,17,18)
InChIKeyXVJWUWJDDWHKJE-UHFFFAOYSA-N
MW302.26 g/mol
LogP1.24
Rot. Bonds8

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

2-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-5-nitrobenzoic acid (PubChem CID 106161834) has the molecular formula C12H15FN2O6 and a molecular weight of 302.26 g/mol. Its IUPAC name is 2-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-5-nitrobenzoic acid
PubChem CID106161834
Molecular FormulaC12H15FN2O6
Molecular Weight302.26 g/mol
Exact Mass302.09
IUPAC Name2-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-5-nitrobenzoic acid
SMILESCOCC(CCO)Nc1cc(F)c(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15FN2O6/c1-21-6-7(2-3-16)14-10-5-9(13)8(12(17)18)4-11(10)15(19)20/h4-5,7,14,16H,2-3,6H2,1H3,(H,17,18)
InChIKeyXVJWUWJDDWHKJE-UHFFFAOYSA-N
XLogP1.24
TPSA121.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 51.24
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-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-5-nitrobenzoic acid
CID 106190163
2-fluoro-5-[(1-hydroxy-3-methoxypropan-2-yl)amino]-4-nitrobenzoic acid
CID 106190201
2-fluoro-4-(2-methoxypropylamino)-5-nitrobenzoic acid
CID 102698556
4-bromo-5-fluoro-N-(1-methoxybutan-2-yl)-2-nitroaniline
CID 66110283
2-bromo-3-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid
CID 106162699
2-fluoro-6-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid
CID 114152202
2-(4-chloro-5-fluoro-2-nitroanilino)-3-methoxypropanoic acid
CID 81078775
2-fluoro-5-(2-methylpentan-3-ylamino)-4-nitrobenzoic acid
CID 104699807
4-fluoro-5-(4-hydroxybutan-2-ylamino)-2-nitrobenzoic acid
CID 83177095
2-fluoro-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzoic acid
CID 106162247
3-methoxy-2-(5-methoxy-2-nitroanilino)propan-1-ol
CID 106186479
2-(5-chloro-2-nitroanilino)-3-methoxypropan-1-ol
CID 114155543

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-5-nitrobenzoic acid?
The IUPAC name of 2-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-5-nitrobenzoic acid (CID 106161834) is 2-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-5-nitrobenzoic acid.
What is the SMILES notation for 2-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-5-nitrobenzoic acid?
The canonical SMILES for 2-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-5-nitrobenzoic acid is COCC(CCO)Nc1cc(F)c(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 2-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-5-nitrobenzoic acid?
The InChIKey is XVJWUWJDDWHKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O6/c1-21-6-7(2-3-16)14-10-5-9(13)8(12(17)18)4-11(10)15(19)20/h4-5,7,14,16H,2-3,6H2,1H3,(H,17,18).
What are the key properties of 2-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-5-nitrobenzoic acid?
2-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-5-nitrobenzoic acid has a molecular weight of 302.26 g/mol, XLogP of 1.24, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-5-nitrobenzoic acid is sourced from PubChem (CID 106161834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).