5-fluoro-N-(3-hydroxy-4-methoxybutyl)-2-nitrobenzamide

C12H15FN2O5 — CID 103877037

IUPAC5-fluoro-N-(3-hydroxy-4-methoxybutyl)-2-nitrobenzamide
SMILESCOCC(O)CCNC(=O)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15FN2O5/c1-20-7-9(16)4-5-14-12(17)10-6-8(13)2-3-11(10)15(18)19/h2-3,6,9,16H,4-5,7H2,1H3,(H,14,17)
InChIKeyCRCNVKSQBIWDIO-UHFFFAOYSA-N
MW286.26 g/mol
LogP0.86
Rot. Bonds7

About 5-fluoro-N-(3-hydroxy-4-methoxybutyl)-2-nitrobenzamide

5-fluoro-N-(3-hydroxy-4-methoxybutyl)-2-nitrobenzamide (PubChem CID 103877037) has the molecular formula C12H15FN2O5 and a molecular weight of 286.26 g/mol. Its IUPAC name is 5-fluoro-N-(3-hydroxy-4-methoxybutyl)-2-nitrobenzamide.

Molecular Properties

Compound Name5-fluoro-N-(3-hydroxy-4-methoxybutyl)-2-nitrobenzamide
PubChem CID103877037
Molecular FormulaC12H15FN2O5
Molecular Weight286.26 g/mol
Exact Mass286.10
IUPAC Name5-fluoro-N-(3-hydroxy-4-methoxybutyl)-2-nitrobenzamide
SMILESCOCC(O)CCNC(=O)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15FN2O5/c1-20-7-9(16)4-5-14-12(17)10-6-8(13)2-3-11(10)15(18)19/h2-3,6,9,16H,4-5,7H2,1H3,(H,14,17)
InChIKeyCRCNVKSQBIWDIO-UHFFFAOYSA-N
XLogP0.86
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 50.86
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

2-fluoro-N-(3-hydroxy-4-methoxybutyl)-5-nitrobenzamide
CID 106242556
N-(2-ethoxyethyl)-5-fluoro-2-nitrobenzamide
CID 60877547
5-fluoro-N-[2-(methylamino)ethyl]-2-nitrobenzamide;hydrochloride
CID 119502800
2-[(5-fluoro-2-nitrobenzoyl)amino]-4-methoxybutanoic acid
CID 62479845
2-chloro-N-(3-hydroxy-4-methoxybutyl)-4-nitrobenzamide
CID 103877654
5-fluoro-N-hexyl-2-nitrobenzamide
CID 61041520
2,5-difluoro-N-(2-hydroxy-3-methoxypropyl)-3-nitrobenzamide
CID 107122103
5-fluoro-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide
CID 115661140
N-[3-(dimethylamino)propyl]-5-fluoro-2-nitrobenzamide
CID 60876212
N-(3-cyanopropyl)-5-fluoro-2-nitrobenzamide
CID 62667750
N-(4-amino-4-oxobutyl)-5-fluoro-2-nitrobenzamide
CID 60875259
2-fluoro-N-(3-hydroxy-4-methoxybutyl)-4-methylbenzamide
CID 103876983

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-(3-hydroxy-4-methoxybutyl)-2-nitrobenzamide?
The IUPAC name of 5-fluoro-N-(3-hydroxy-4-methoxybutyl)-2-nitrobenzamide (CID 103877037) is 5-fluoro-N-(3-hydroxy-4-methoxybutyl)-2-nitrobenzamide.
What is the SMILES notation for 5-fluoro-N-(3-hydroxy-4-methoxybutyl)-2-nitrobenzamide?
The canonical SMILES for 5-fluoro-N-(3-hydroxy-4-methoxybutyl)-2-nitrobenzamide is COCC(O)CCNC(=O)c1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 5-fluoro-N-(3-hydroxy-4-methoxybutyl)-2-nitrobenzamide?
The InChIKey is CRCNVKSQBIWDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O5/c1-20-7-9(16)4-5-14-12(17)10-6-8(13)2-3-11(10)15(18)19/h2-3,6,9,16H,4-5,7H2,1H3,(H,14,17).
What are the key properties of 5-fluoro-N-(3-hydroxy-4-methoxybutyl)-2-nitrobenzamide?
5-fluoro-N-(3-hydroxy-4-methoxybutyl)-2-nitrobenzamide has a molecular weight of 286.26 g/mol, XLogP of 0.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-(3-hydroxy-4-methoxybutyl)-2-nitrobenzamide is sourced from PubChem (CID 103877037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).