N-(2-hydroxy-3-methoxy-2-methylpropyl)-3-methyl-4-nitrobenzamide

C13H18N2O5 — CID 90500968

IUPACN-(2-hydroxy-3-methoxy-2-methylpropyl)-3-methyl-4-nitrobenzamide
SMILESCOCC(C)(O)CNC(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C13H18N2O5/c1-9-6-10(4-5-11(9)15(18)19)12(16)14-7-13(2,17)8-20-3/h4-6,17H,7-8H2,1-3H3,(H,14,16)
InChIKeyIVPSKZRSKQRUKR-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.03
Rot. Bonds6

About N-(2-hydroxy-3-methoxy-2-methylpropyl)-3-methyl-4-nitrobenzamide

N-(2-hydroxy-3-methoxy-2-methylpropyl)-3-methyl-4-nitrobenzamide (PubChem CID 90500968) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is N-(2-hydroxy-3-methoxy-2-methylpropyl)-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-(2-hydroxy-3-methoxy-2-methylpropyl)-3-methyl-4-nitrobenzamide
PubChem CID90500968
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC NameN-(2-hydroxy-3-methoxy-2-methylpropyl)-3-methyl-4-nitrobenzamide
SMILESCOCC(C)(O)CNC(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C13H18N2O5/c1-9-6-10(4-5-11(9)15(18)19)12(16)14-7-13(2,17)8-20-3/h4-6,17H,7-8H2,1-3H3,(H,14,16)
InChIKeyIVPSKZRSKQRUKR-UHFFFAOYSA-N
XLogP1.03
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.03
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

N-(2-hydroxy-2-methylbutyl)-3-methyl-4-nitrobenzamide
CID 65114393
N-(2-amino-2-methylpropyl)-3-methyl-4-nitrobenzamide;hydrochloride
CID 119628423
N-(2-hydroxy-2-phenylpropyl)-3-methyl-4-nitrobenzamide
CID 111334968
N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-3-methyl-4-nitrobenzamide
CID 90605026
N-(2,2-difluoro-3-hydroxypropyl)-3-methyl-4-nitrobenzamide
CID 104862723
N-(2,3-dihydroxy-2-methylpropyl)-4-methyl-3-nitrobenzamide
CID 66171481
2,2-dimethyl-3-[[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]amino]propanoic acid
CID 120528000
N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-methyl-4-nitrobenzamide
CID 90499802
3,4-dichloro-N-(2-hydroxy-3-methoxy-2-methylpropyl)benzamide
CID 90500989
N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-methyl-4-nitrobenzamide
CID 103895543
2-[(3-methyl-4-nitrobenzoyl)amino]acetate
CID 2404866
N-(2,3-dihydroxy-2-methylpropyl)-3-fluoro-4-nitrobenzamide
CID 66168183

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-3-methoxy-2-methylpropyl)-3-methyl-4-nitrobenzamide?
The IUPAC name of N-(2-hydroxy-3-methoxy-2-methylpropyl)-3-methyl-4-nitrobenzamide (CID 90500968) is N-(2-hydroxy-3-methoxy-2-methylpropyl)-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-(2-hydroxy-3-methoxy-2-methylpropyl)-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-(2-hydroxy-3-methoxy-2-methylpropyl)-3-methyl-4-nitrobenzamide is COCC(C)(O)CNC(=O)c1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of N-(2-hydroxy-3-methoxy-2-methylpropyl)-3-methyl-4-nitrobenzamide?
The InChIKey is IVPSKZRSKQRUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-9-6-10(4-5-11(9)15(18)19)12(16)14-7-13(2,17)8-20-3/h4-6,17H,7-8H2,1-3H3,(H,14,16).
What are the key properties of N-(2-hydroxy-3-methoxy-2-methylpropyl)-3-methyl-4-nitrobenzamide?
N-(2-hydroxy-3-methoxy-2-methylpropyl)-3-methyl-4-nitrobenzamide has a molecular weight of 282.30 g/mol, XLogP of 1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-3-methoxy-2-methylpropyl)-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 90500968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).