4-hydroxy-N-[(2S)-1-methoxybutan-2-yl]-3-nitrobenzamide

C12H16N2O5 — CID 99576799

IUPAC4-hydroxy-N-[(2S)-1-methoxybutan-2-yl]-3-nitrobenzamide
SMILESCC[C@@H](COC)NC(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O5/c1-3-9(7-19-2)13-12(16)8-4-5-11(15)10(6-8)14(17)18/h4-6,9,15H,3,7H2,1-2H3,(H,13,16)/t9-/m0/s1
InChIKeyVTZMZZVGJNTEPR-VIFPVBQESA-N
MW268.27 g/mol
LogP1.46
Rot. Bonds6

About 4-hydroxy-N-[(2S)-1-methoxybutan-2-yl]-3-nitrobenzamide

4-hydroxy-N-[(2S)-1-methoxybutan-2-yl]-3-nitrobenzamide (PubChem CID 99576799) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is 4-hydroxy-N-[(2S)-1-methoxybutan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-hydroxy-N-[(2S)-1-methoxybutan-2-yl]-3-nitrobenzamide
PubChem CID99576799
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name4-hydroxy-N-[(2S)-1-methoxybutan-2-yl]-3-nitrobenzamide
SMILESCC[C@@H](COC)NC(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O5/c1-3-9(7-19-2)13-12(16)8-4-5-11(15)10(6-8)14(17)18/h4-6,9,15H,3,7H2,1-2H3,(H,13,16)/t9-/m0/s1
InChIKeyVTZMZZVGJNTEPR-VIFPVBQESA-N
XLogP1.46
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 51.46
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

4-hydroxy-N-(2-methoxy-1-phenylethyl)-3-nitrobenzamide
CID 102561312
4-hydroxy-N-(4-methoxy-4-methylpentan-2-yl)-3-nitrobenzamide
CID 102561314
N-(1-chloro-3-methoxypropan-2-yl)-3-methoxy-4-nitrobenzamide
CID 106183180
N-(1-hydroxybutan-2-yl)-4-methyl-3-nitrobenzamide
CID 43390382
N-(4-bromo-1-methoxybutan-2-yl)-3-methyl-4-nitrobenzamide
CID 106156275
4-bromo-N-(1-hydroxybutan-2-yl)-3-nitrobenzamide
CID 43419296
4-fluoro-N-hexan-3-yl-3-nitrobenzamide
CID 55031524
N-(1-cyanobutan-2-yl)-4-fluoro-3-nitrobenzamide
CID 55101211
N-[(2R)-1-methoxybutan-2-yl]benzamide
CID 40538172
methyl 3-(1-methoxybutan-2-ylcarbamoyl)benzoate
CID 23821566
4-fluoro-N-(1-hydroxypentan-3-yl)-3-nitrobenzamide
CID 113495684
N-[(2S)-1-methoxypropan-2-yl]-4-methylsulfanyl-3-nitrobenzamide
CID 41377475

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-[(2S)-1-methoxybutan-2-yl]-3-nitrobenzamide?
The IUPAC name of 4-hydroxy-N-[(2S)-1-methoxybutan-2-yl]-3-nitrobenzamide (CID 99576799) is 4-hydroxy-N-[(2S)-1-methoxybutan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-hydroxy-N-[(2S)-1-methoxybutan-2-yl]-3-nitrobenzamide?
The canonical SMILES for 4-hydroxy-N-[(2S)-1-methoxybutan-2-yl]-3-nitrobenzamide is CC[C@@H](COC)NC(=O)c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-hydroxy-N-[(2S)-1-methoxybutan-2-yl]-3-nitrobenzamide?
The InChIKey is VTZMZZVGJNTEPR-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16N2O5/c1-3-9(7-19-2)13-12(16)8-4-5-11(15)10(6-8)14(17)18/h4-6,9,15H,3,7H2,1-2H3,(H,13,16)/t9-/m0/s1.
What are the key properties of 4-hydroxy-N-[(2S)-1-methoxybutan-2-yl]-3-nitrobenzamide?
4-hydroxy-N-[(2S)-1-methoxybutan-2-yl]-3-nitrobenzamide has a molecular weight of 268.27 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-[(2S)-1-methoxybutan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 99576799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).