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

C12H15FN2O5 — CID 106242556

IUPAC2-fluoro-N-(3-hydroxy-4-methoxybutyl)-5-nitrobenzamide
SMILESCOCC(O)CCNC(=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C12H15FN2O5/c1-20-7-9(16)4-5-14-12(17)10-6-8(15(18)19)2-3-11(10)13/h2-3,6,9,16H,4-5,7H2,1H3,(H,14,17)
InChIKeyVRKLZWQMRJRADZ-UHFFFAOYSA-N
MW286.26 g/mol
LogP0.86
Rot. Bonds7

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

2-fluoro-N-(3-hydroxy-4-methoxybutyl)-5-nitrobenzamide (PubChem CID 106242556) has the molecular formula C12H15FN2O5 and a molecular weight of 286.26 g/mol. Its IUPAC name is 2-fluoro-N-(3-hydroxy-4-methoxybutyl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-fluoro-N-(3-hydroxy-4-methoxybutyl)-5-nitrobenzamide
PubChem CID106242556
Molecular FormulaC12H15FN2O5
Molecular Weight286.26 g/mol
Exact Mass286.10
IUPAC Name2-fluoro-N-(3-hydroxy-4-methoxybutyl)-5-nitrobenzamide
SMILESCOCC(O)CCNC(=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C12H15FN2O5/c1-20-7-9(16)4-5-14-12(17)10-6-8(15(18)19)2-3-11(10)13/h2-3,6,9,16H,4-5,7H2,1H3,(H,14,17)
InChIKeyVRKLZWQMRJRADZ-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-(2-methoxyethyl)-5-nitrobenzamide
CID 43377388
2-chloro-N-(3-hydroxy-4-methoxybutyl)-4-nitrobenzamide
CID 103877654
5-fluoro-N-(3-hydroxy-4-methoxybutyl)-2-nitrobenzamide
CID 103877037
4-(2-fluoro-4-nitroanilino)-1-methoxybutan-2-ol
CID 113343383
N-(3-hydroxy-4-methoxybutyl)-2-(4-nitrophenyl)acetamide
CID 103877226
2-fluoro-N-(2-methoxyethoxy)-5-nitrobenzamide
CID 82722467
2-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-5-nitrobenzamide
CID 115700390
2-fluoro-N-(3-hydroxypropyl)-5-nitrobenzamide
CID 43808767
2-fluoro-N-(3-hydroxy-4-methoxybutyl)-4-methylbenzamide
CID 103876983
1-methoxy-4-(4-nitroanilino)butan-2-ol
CID 103875762
N-(2-amino-3-hydroxybutyl)-2-fluoro-5-nitrobenzamide
CID 64540596
ethyl 4-[(2-fluoro-5-nitrobenzoyl)amino]butanoate
CID 64576557

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(3-hydroxy-4-methoxybutyl)-5-nitrobenzamide?
The IUPAC name of 2-fluoro-N-(3-hydroxy-4-methoxybutyl)-5-nitrobenzamide (CID 106242556) is 2-fluoro-N-(3-hydroxy-4-methoxybutyl)-5-nitrobenzamide.
What is the SMILES notation for 2-fluoro-N-(3-hydroxy-4-methoxybutyl)-5-nitrobenzamide?
The canonical SMILES for 2-fluoro-N-(3-hydroxy-4-methoxybutyl)-5-nitrobenzamide is COCC(O)CCNC(=O)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 2-fluoro-N-(3-hydroxy-4-methoxybutyl)-5-nitrobenzamide?
The InChIKey is VRKLZWQMRJRADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O5/c1-20-7-9(16)4-5-14-12(17)10-6-8(15(18)19)2-3-11(10)13/h2-3,6,9,16H,4-5,7H2,1H3,(H,14,17).
What are the key properties of 2-fluoro-N-(3-hydroxy-4-methoxybutyl)-5-nitrobenzamide?
2-fluoro-N-(3-hydroxy-4-methoxybutyl)-5-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 2-fluoro-N-(3-hydroxy-4-methoxybutyl)-5-nitrobenzamide is sourced from PubChem (CID 106242556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).