N-(2-amino-3-hydroxybutyl)-2-fluoro-5-nitrobenzamide

C11H14FN3O4 — CID 64540596

IUPACN-(2-amino-3-hydroxybutyl)-2-fluoro-5-nitrobenzamide
SMILESCC(O)C(N)CNC(=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C11H14FN3O4/c1-6(16)10(13)5-14-11(17)8-4-7(15(18)19)2-3-9(8)12/h2-4,6,10,16H,5,13H2,1H3,(H,14,17)
InChIKeyBZNDDQAUZMYIJM-UHFFFAOYSA-N
MW271.25 g/mol
LogP0.17
Rot. Bonds5

About N-(2-amino-3-hydroxybutyl)-2-fluoro-5-nitrobenzamide

N-(2-amino-3-hydroxybutyl)-2-fluoro-5-nitrobenzamide (PubChem CID 64540596) has the molecular formula C11H14FN3O4 and a molecular weight of 271.25 g/mol. Its IUPAC name is N-(2-amino-3-hydroxybutyl)-2-fluoro-5-nitrobenzamide.

Molecular Properties

Compound NameN-(2-amino-3-hydroxybutyl)-2-fluoro-5-nitrobenzamide
PubChem CID64540596
Molecular FormulaC11H14FN3O4
Molecular Weight271.25 g/mol
Exact Mass271.10
IUPAC NameN-(2-amino-3-hydroxybutyl)-2-fluoro-5-nitrobenzamide
SMILESCC(O)C(N)CNC(=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C11H14FN3O4/c1-6(16)10(13)5-14-11(17)8-4-7(15(18)19)2-3-9(8)12/h2-4,6,10,16H,5,13H2,1H3,(H,14,17)
InChIKeyBZNDDQAUZMYIJM-UHFFFAOYSA-N
XLogP0.17
TPSA118.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.25
LogP ≤ 50.17
H-Bond Donors ≤ 53
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

N-(2-aminobutyl)-2-fluoro-5-nitrobenzamide
CID 63731372
N-(2-cyclopropyl-2-hydroxyethyl)-2-fluoro-5-nitrobenzamide
CID 63298381
N-(2-amino-3-hydroxybutyl)-2-fluoro-5-nitrobenzenesulfonamide
CID 64539787
N-(2-amino-3-hydroxybutyl)-2-nitrobenzamide
CID 64540819
2-fluoro-N-(2-hydroxy-2-thiophen-3-ylethyl)-5-nitrobenzamide
CID 106434940
2-fluoro-N-(4-hydroxypentan-2-yl)-5-nitrobenzamide
CID 113376183
N-(2-aminopropyl)-2-methyl-5-nitrobenzamide
CID 63732523
2-fluoro-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide
CID 65107582
2-fluoro-N-(2-methoxyethyl)-5-nitrobenzamide
CID 43377388
2-fluoro-N-methyl-5-nitrobenzamide
CID 43377394
N-(2-amino-3-hydroxybutyl)-2,4-difluorobenzamide
CID 64540190
3-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid
CID 43808757

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-3-hydroxybutyl)-2-fluoro-5-nitrobenzamide?
The IUPAC name of N-(2-amino-3-hydroxybutyl)-2-fluoro-5-nitrobenzamide (CID 64540596) is N-(2-amino-3-hydroxybutyl)-2-fluoro-5-nitrobenzamide.
What is the SMILES notation for N-(2-amino-3-hydroxybutyl)-2-fluoro-5-nitrobenzamide?
The canonical SMILES for N-(2-amino-3-hydroxybutyl)-2-fluoro-5-nitrobenzamide is CC(O)C(N)CNC(=O)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of N-(2-amino-3-hydroxybutyl)-2-fluoro-5-nitrobenzamide?
The InChIKey is BZNDDQAUZMYIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O4/c1-6(16)10(13)5-14-11(17)8-4-7(15(18)19)2-3-9(8)12/h2-4,6,10,16H,5,13H2,1H3,(H,14,17).
What are the key properties of N-(2-amino-3-hydroxybutyl)-2-fluoro-5-nitrobenzamide?
N-(2-amino-3-hydroxybutyl)-2-fluoro-5-nitrobenzamide has a molecular weight of 271.25 g/mol, XLogP of 0.17, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-3-hydroxybutyl)-2-fluoro-5-nitrobenzamide is sourced from PubChem (CID 64540596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).