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

C11H15N3O4 — CID 64540819

IUPACN-(2-amino-3-hydroxybutyl)-2-nitrobenzamide
SMILESCC(O)C(N)CNC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O4/c1-7(15)9(12)6-13-11(16)8-4-2-3-5-10(8)14(17)18/h2-5,7,9,15H,6,12H2,1H3,(H,13,16)
InChIKeyNAAIHKKBWWIWQR-UHFFFAOYSA-N
MW253.26 g/mol
LogP0.03
Rot. Bonds5

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

N-(2-amino-3-hydroxybutyl)-2-nitrobenzamide (PubChem CID 64540819) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is N-(2-amino-3-hydroxybutyl)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(2-amino-3-hydroxybutyl)-2-nitrobenzamide
PubChem CID64540819
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC NameN-(2-amino-3-hydroxybutyl)-2-nitrobenzamide
SMILESCC(O)C(N)CNC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O4/c1-7(15)9(12)6-13-11(16)8-4-2-3-5-10(8)14(17)18/h2-5,7,9,15H,6,12H2,1H3,(H,13,16)
InChIKeyNAAIHKKBWWIWQR-UHFFFAOYSA-N
XLogP0.03
TPSA118.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 50.03
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

2-nitro-N-[(2R)-2-phenylpropyl]benzamide
CID 679490
N-(2-amino-2-phenylethyl)-2-nitrobenzamide
CID 63120393
3-methyl-4-[(2-nitrobenzoyl)amino]butanoic acid
CID 81063337
N-(2-methyl-4-oxobutyl)-2-nitrobenzamide
CID 175276651
N-(2-amino-3-hydroxybutyl)-2-fluoro-5-nitrobenzamide
CID 64540596
2-nitro-N-[(2R)-2-pyrrolidin-1-ylpropyl]benzamide
CID 94671216
N-(cyanomethyl)-2-nitrobenzamide
CID 2227427
N-(2-bromo-2-phenylethyl)-2-nitrobenzamide
CID 114308249
N-(2-amino-3-hydroxybutyl)-2,3-dichlorobenzamide
CID 64539557
N-(2-hydroxypropylcarbamothioyl)-2-nitrobenzamide
CID 17161921
N-(2-hydroxy-2-thiophen-2-ylethyl)-2-nitrobenzamide
CID 90500007
2-[[(2-nitrobenzoyl)amino]methyl]pentanoic acid
CID 65218323

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-3-hydroxybutyl)-2-nitrobenzamide?
The IUPAC name of N-(2-amino-3-hydroxybutyl)-2-nitrobenzamide (CID 64540819) is N-(2-amino-3-hydroxybutyl)-2-nitrobenzamide.
What is the SMILES notation for N-(2-amino-3-hydroxybutyl)-2-nitrobenzamide?
The canonical SMILES for N-(2-amino-3-hydroxybutyl)-2-nitrobenzamide is CC(O)C(N)CNC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(2-amino-3-hydroxybutyl)-2-nitrobenzamide?
The InChIKey is NAAIHKKBWWIWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4/c1-7(15)9(12)6-13-11(16)8-4-2-3-5-10(8)14(17)18/h2-5,7,9,15H,6,12H2,1H3,(H,13,16).
What are the key properties of N-(2-amino-3-hydroxybutyl)-2-nitrobenzamide?
N-(2-amino-3-hydroxybutyl)-2-nitrobenzamide has a molecular weight of 253.26 g/mol, XLogP of 0.03, 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-nitrobenzamide is sourced from PubChem (CID 64540819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).