N-(2-hydroxyethyl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide

C12H16N2O6 — CID 60652597

IUPACN-(2-hydroxyethyl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide
SMILESCOc1cc(C(=O)N(C)CCO)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C12H16N2O6/c1-13(4-5-15)12(16)8-6-10(19-2)11(20-3)7-9(8)14(17)18/h6-7,15H,4-5H2,1-3H3
InChIKeyMSDMLTFAKBUCDJ-UHFFFAOYSA-N
MW284.27 g/mol
LogP0.68
Rot. Bonds6

About N-(2-hydroxyethyl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide

N-(2-hydroxyethyl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide (PubChem CID 60652597) has the molecular formula C12H16N2O6 and a molecular weight of 284.27 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide
PubChem CID60652597
Molecular FormulaC12H16N2O6
Molecular Weight284.27 g/mol
Exact Mass284.10
IUPAC NameN-(2-hydroxyethyl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide
SMILESCOc1cc(C(=O)N(C)CCO)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C12H16N2O6/c1-13(4-5-15)12(16)8-6-10(19-2)11(20-3)7-9(8)14(17)18/h6-7,15H,4-5H2,1-3H3
InChIKeyMSDMLTFAKBUCDJ-UHFFFAOYSA-N
XLogP0.68
TPSA102.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(4,5-dimethoxy-2-nitrobenzoyl)-methylamino]acetic acid
CID 43234989
N-(1-hydroxypropan-2-yl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide
CID 104553488
4,5-dimethoxy-N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-nitrobenzamide
CID 31641398
2-[(4-ethoxy-5-methoxy-2-nitrobenzoyl)-methylamino]acetic acid
CID 119172192
1-(4,5-dimethoxy-2-nitrophenyl)-2-(dimethylamino)ethanone
CID 170896249
N-(2-hydroxyethyl)-N-methyl-4-methylsulfonyl-2-nitrobenzamide
CID 141410807
N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4,5-dimethoxy-N-methyl-2-nitrobenzamide
CID 56509182
4-[3-(dimethylamino)propoxy]-5-methoxy-2-nitrobenzoic acid
CID 114525458
5-[3-(dimethylamino)propoxy]-4-methoxy-2-nitrobenzoic acid
CID 146673793
2-amino-1-(4,5-dimethoxy-2-nitrophenyl)ethanone;hydrochloride
CID 117068513
5-ethoxy-4-methoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2-nitrobenzamide
CID 51212673
N-[(2-chlorophenyl)methyl]-4-ethoxy-5-methoxy-N-methyl-2-nitrobenzamide
CID 35538420

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide?
The IUPAC name of N-(2-hydroxyethyl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide (CID 60652597) is N-(2-hydroxyethyl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide.
What is the SMILES notation for N-(2-hydroxyethyl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide?
The canonical SMILES for N-(2-hydroxyethyl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide is COc1cc(C(=O)N(C)CCO)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-(2-hydroxyethyl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide?
The InChIKey is MSDMLTFAKBUCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6/c1-13(4-5-15)12(16)8-6-10(19-2)11(20-3)7-9(8)14(17)18/h6-7,15H,4-5H2,1-3H3.
What are the key properties of N-(2-hydroxyethyl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide?
N-(2-hydroxyethyl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide has a molecular weight of 284.27 g/mol, XLogP of 0.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide is sourced from PubChem (CID 60652597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).