N-(1-hydroxypropan-2-yl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide

C13H18N2O6 — CID 104553488

IUPACN-(1-hydroxypropan-2-yl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide
SMILESCOc1cc(C(=O)N(C)C(C)CO)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C13H18N2O6/c1-8(7-16)14(2)13(17)9-5-11(20-3)12(21-4)6-10(9)15(18)19/h5-6,8,16H,7H2,1-4H3
InChIKeyHXZAHMWHLUYVQI-UHFFFAOYSA-N
MW298.30 g/mol
LogP1.06
Rot. Bonds6

About N-(1-hydroxypropan-2-yl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide

N-(1-hydroxypropan-2-yl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide (PubChem CID 104553488) has the molecular formula C13H18N2O6 and a molecular weight of 298.30 g/mol. Its IUPAC name is N-(1-hydroxypropan-2-yl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-(1-hydroxypropan-2-yl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide
PubChem CID104553488
Molecular FormulaC13H18N2O6
Molecular Weight298.30 g/mol
Exact Mass298.12
IUPAC NameN-(1-hydroxypropan-2-yl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide
SMILESCOc1cc(C(=O)N(C)C(C)CO)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C13H18N2O6/c1-8(7-16)14(2)13(17)9-5-11(20-3)12(21-4)6-10(9)15(18)19/h5-6,8,16H,7H2,1-4H3
InChIKeyHXZAHMWHLUYVQI-UHFFFAOYSA-N
XLogP1.06
TPSA102.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 51.06
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

N-(2-hydroxyethyl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide
CID 60652597
4-bromo-5-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-2-nitrobenzamide
CID 114278205
2-[(4,5-dimethoxy-2-nitrobenzoyl)-methylamino]acetic acid
CID 43234989
N-(1-hydroxypropan-2-yl)-N,2-dimethyl-3-nitrobenzamide
CID 112704636
1-(4,5-dimethoxy-2-nitrophenyl)-2-(dimethylamino)ethanone
CID 170896249
2-[(4-ethoxy-5-methoxy-2-nitrobenzoyl)-methylamino]acetic acid
CID 119172192
4-amino-N-(1-hydroxypropan-2-yl)-N-methyl-3-nitrobenzamide
CID 109388408
N-[1-(3,4-difluorophenyl)ethyl]-5-methoxy-4-(2-methoxyethoxy)-N-methyl-2-nitrobenzamide
CID 55509928
4,5-dimethoxy-N-[2-(methylamino)propyl]-2-nitrobenzamide
CID 120833156
N-cyclopentyl-5-ethoxy-4-methoxy-N-methyl-2-nitrobenzamide
CID 51268497
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-4,5-dimethoxy-2-nitrobenzamide
CID 41453308
N-(1-hydroxypropan-2-yl)-2,5-dimethoxy-N-methylbenzamide
CID 112704642

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxypropan-2-yl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide?
The IUPAC name of N-(1-hydroxypropan-2-yl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide (CID 104553488) is N-(1-hydroxypropan-2-yl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide.
What is the SMILES notation for N-(1-hydroxypropan-2-yl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide?
The canonical SMILES for N-(1-hydroxypropan-2-yl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide is COc1cc(C(=O)N(C)C(C)CO)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-(1-hydroxypropan-2-yl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide?
The InChIKey is HXZAHMWHLUYVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O6/c1-8(7-16)14(2)13(17)9-5-11(20-3)12(21-4)6-10(9)15(18)19/h5-6,8,16H,7H2,1-4H3.
What are the key properties of N-(1-hydroxypropan-2-yl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide?
N-(1-hydroxypropan-2-yl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide has a molecular weight of 298.30 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxypropan-2-yl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide is sourced from PubChem (CID 104553488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).