N-(1-hydroxypropan-2-yl)-N-methyl-3-(methylamino)-2-nitrobenzamide

C12H17N3O4 — CID 104554331

IUPACN-(1-hydroxypropan-2-yl)-N-methyl-3-(methylamino)-2-nitrobenzamide
SMILESCNc1cccc(C(=O)N(C)C(C)CO)c1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c1-8(7-16)14(3)12(17)9-5-4-6-10(13-2)11(9)15(18)19/h4-6,8,13,16H,7H2,1-3H3
InChIKeyZYJFWSASUXNMPW-UHFFFAOYSA-N
MW267.29 g/mol
LogP1.09
Rot. Bonds5

About N-(1-hydroxypropan-2-yl)-N-methyl-3-(methylamino)-2-nitrobenzamide

N-(1-hydroxypropan-2-yl)-N-methyl-3-(methylamino)-2-nitrobenzamide (PubChem CID 104554331) has the molecular formula C12H17N3O4 and a molecular weight of 267.29 g/mol. Its IUPAC name is N-(1-hydroxypropan-2-yl)-N-methyl-3-(methylamino)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(1-hydroxypropan-2-yl)-N-methyl-3-(methylamino)-2-nitrobenzamide
PubChem CID104554331
Molecular FormulaC12H17N3O4
Molecular Weight267.29 g/mol
Exact Mass267.12
IUPAC NameN-(1-hydroxypropan-2-yl)-N-methyl-3-(methylamino)-2-nitrobenzamide
SMILESCNc1cccc(C(=O)N(C)C(C)CO)c1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c1-8(7-16)14(3)12(17)9-5-4-6-10(13-2)11(9)15(18)19/h4-6,8,13,16H,7H2,1-3H3
InChIKeyZYJFWSASUXNMPW-UHFFFAOYSA-N
XLogP1.09
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 51.09
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-(3,3-dimethylbutan-2-yl)-N-methyl-3-(methylamino)-2-nitrobenzamide
CID 115548666
N-(1-hydroxypropan-2-yl)-N-methyl-2-(methylamino)benzamide
CID 104552913
N-methyl-3-(methylamino)-2-nitro-N-phenylbenzamide
CID 115548256
N-(1-hydroxypropan-2-yl)-N,2-dimethyl-3-nitrobenzamide
CID 112704636
N-[1-(dimethylamino)propan-2-yl]-3-(methylamino)-2-nitrobenzamide
CID 82950772
3-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-2-(methylamino)benzamide
CID 113426327
3-(methylamino)-2-nitro-N-pentan-2-ylbenzamide
CID 115548112
N-(2-hydroxy-3-methoxypropyl)-N-methyl-3-(methylamino)-2-nitrobenzamide
CID 115548904
N-(1H-imidazol-2-ylmethyl)-N-methyl-3-(methylamino)-2-nitrobenzamide
CID 115549162
3-(methylamino)-2-nitro-N-pentylbenzamide
CID 115548093
N-heptan-2-yl-3-(methylamino)-2-nitrobenzamide
CID 115548892
N-methyl-3-(methylamino)-2-nitro-N-pyridin-3-ylbenzamide
CID 115549122

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxypropan-2-yl)-N-methyl-3-(methylamino)-2-nitrobenzamide?
The IUPAC name of N-(1-hydroxypropan-2-yl)-N-methyl-3-(methylamino)-2-nitrobenzamide (CID 104554331) is N-(1-hydroxypropan-2-yl)-N-methyl-3-(methylamino)-2-nitrobenzamide.
What is the SMILES notation for N-(1-hydroxypropan-2-yl)-N-methyl-3-(methylamino)-2-nitrobenzamide?
The canonical SMILES for N-(1-hydroxypropan-2-yl)-N-methyl-3-(methylamino)-2-nitrobenzamide is CNc1cccc(C(=O)N(C)C(C)CO)c1[N+](=O)[O-].
What is the InChIKey of N-(1-hydroxypropan-2-yl)-N-methyl-3-(methylamino)-2-nitrobenzamide?
The InChIKey is ZYJFWSASUXNMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-8(7-16)14(3)12(17)9-5-4-6-10(13-2)11(9)15(18)19/h4-6,8,13,16H,7H2,1-3H3.
What are the key properties of N-(1-hydroxypropan-2-yl)-N-methyl-3-(methylamino)-2-nitrobenzamide?
N-(1-hydroxypropan-2-yl)-N-methyl-3-(methylamino)-2-nitrobenzamide has a molecular weight of 267.29 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxypropan-2-yl)-N-methyl-3-(methylamino)-2-nitrobenzamide is sourced from PubChem (CID 104554331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).