N-(2-hydroxy-3-methoxypropyl)-N,5-dimethyl-2-nitrobenzamide

C13H18N2O5 — CID 65462637

IUPACN-(2-hydroxy-3-methoxypropyl)-N,5-dimethyl-2-nitrobenzamide
SMILESCOCC(O)CN(C)C(=O)c1cc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O5/c1-9-4-5-12(15(18)19)11(6-9)13(17)14(2)7-10(16)8-20-3/h4-6,10,16H,7-8H2,1-3H3
InChIKeyWLCWXEYKQMQLCA-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.98
Rot. Bonds6

About N-(2-hydroxy-3-methoxypropyl)-N,5-dimethyl-2-nitrobenzamide

N-(2-hydroxy-3-methoxypropyl)-N,5-dimethyl-2-nitrobenzamide (PubChem CID 65462637) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is N-(2-hydroxy-3-methoxypropyl)-N,5-dimethyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-(2-hydroxy-3-methoxypropyl)-N,5-dimethyl-2-nitrobenzamide
PubChem CID65462637
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC NameN-(2-hydroxy-3-methoxypropyl)-N,5-dimethyl-2-nitrobenzamide
SMILESCOCC(O)CN(C)C(=O)c1cc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O5/c1-9-4-5-12(15(18)19)11(6-9)13(17)14(2)7-10(16)8-20-3/h4-6,10,16H,7-8H2,1-3H3
InChIKeyWLCWXEYKQMQLCA-UHFFFAOYSA-N
XLogP0.98
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.98
H-Bond Donors ≤ 51
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

2,5-difluoro-N-(2-hydroxy-3-methoxypropyl)-N-methyl-3-nitrobenzamide
CID 107121985
2-(2,5-dimethylpyrrol-1-yl)-N-(2-hydroxy-3-methoxypropyl)-N,5-dimethylbenzamide
CID 111695032
2-[methyl-(5-methyl-2-nitrobenzoyl)amino]acetic acid
CID 65461207
N-(2-bromo-3-methoxypropyl)-5-chloro-N-methyl-2-nitrobenzamide
CID 80671238
N-(2-hydroxy-3-methoxypropyl)-N-methyl-3-(methylamino)-2-nitrobenzamide
CID 115548904
N-(3-chloropropyl)-N,5-dimethyl-2-nitrobenzamide
CID 114230809
2-amino-3-chloro-N-(2-hydroxy-3-methoxypropyl)-N-methyl-5-nitrobenzamide
CID 107200395
2-(2,5-dimethylphenyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylacetamide
CID 62539688
2,5-dihydroxy-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzamide
CID 113347205
N-[2-(2-methoxyethylamino)ethyl]-5-methyl-2-nitrobenzamide
CID 82993906
1-methoxy-3-[methyl-(6-methyl-5-nitro-2-pyridinyl)amino]propan-2-ol
CID 80718215
3-methoxy-2-(5-methyl-2-nitrophenoxy)propanoic acid
CID 103223972

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-3-methoxypropyl)-N,5-dimethyl-2-nitrobenzamide?
The IUPAC name of N-(2-hydroxy-3-methoxypropyl)-N,5-dimethyl-2-nitrobenzamide (CID 65462637) is N-(2-hydroxy-3-methoxypropyl)-N,5-dimethyl-2-nitrobenzamide.
What is the SMILES notation for N-(2-hydroxy-3-methoxypropyl)-N,5-dimethyl-2-nitrobenzamide?
The canonical SMILES for N-(2-hydroxy-3-methoxypropyl)-N,5-dimethyl-2-nitrobenzamide is COCC(O)CN(C)C(=O)c1cc(C)ccc1[N+](=O)[O-].
What is the InChIKey of N-(2-hydroxy-3-methoxypropyl)-N,5-dimethyl-2-nitrobenzamide?
The InChIKey is WLCWXEYKQMQLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-9-4-5-12(15(18)19)11(6-9)13(17)14(2)7-10(16)8-20-3/h4-6,10,16H,7-8H2,1-3H3.
What are the key properties of N-(2-hydroxy-3-methoxypropyl)-N,5-dimethyl-2-nitrobenzamide?
N-(2-hydroxy-3-methoxypropyl)-N,5-dimethyl-2-nitrobenzamide has a molecular weight of 282.30 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-3-methoxypropyl)-N,5-dimethyl-2-nitrobenzamide is sourced from PubChem (CID 65462637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).