N-(1-hydroxypropan-2-yl)-2-methyl-3,5-dinitrobenzamide

C11H13N3O6 — CID 78857037

IUPACN-(1-hydroxypropan-2-yl)-2-methyl-3,5-dinitrobenzamide
SMILESCc1c(C(=O)NC(C)CO)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O6/c1-6(5-15)12-11(16)9-3-8(13(17)18)4-10(7(9)2)14(19)20/h3-4,6,15H,5H2,1-2H3,(H,12,16)
InChIKeyNEXIUJJCCGAJFO-UHFFFAOYSA-N
MW283.24 g/mol
LogP0.92
Rot. Bonds5

About N-(1-hydroxypropan-2-yl)-2-methyl-3,5-dinitrobenzamide

N-(1-hydroxypropan-2-yl)-2-methyl-3,5-dinitrobenzamide (PubChem CID 78857037) has the molecular formula C11H13N3O6 and a molecular weight of 283.24 g/mol. Its IUPAC name is N-(1-hydroxypropan-2-yl)-2-methyl-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-(1-hydroxypropan-2-yl)-2-methyl-3,5-dinitrobenzamide
PubChem CID78857037
Molecular FormulaC11H13N3O6
Molecular Weight283.24 g/mol
Exact Mass283.08
IUPAC NameN-(1-hydroxypropan-2-yl)-2-methyl-3,5-dinitrobenzamide
SMILESCc1c(C(=O)NC(C)CO)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O6/c1-6(5-15)12-11(16)9-3-8(13(17)18)4-10(7(9)2)14(19)20/h3-4,6,15H,5H2,1-2H3,(H,12,16)
InChIKeyNEXIUJJCCGAJFO-UHFFFAOYSA-N
XLogP0.92
TPSA135.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 50.92
H-Bond Donors ≤ 52
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

2,3-dichloro-N-[(2S)-1-hydroxypropan-2-yl]-5-nitrobenzamide
CID 107191723
N-[(2R)-1-hydroxypropan-2-yl]-5-methyl-2-nitrobenzamide
CID 79027526
2-chloro-N-(1-hydroxypropan-2-yl)-5-nitrobenzamide
CID 43419368
N-[(2R)-1-hydroxypropan-2-yl]-3-methyl-5-nitrobenzamide
CID 113396279
2-methyl-3,5-dinitro-N-trimethylsilylbenzamide
CID 91697364
4-ethylsulfonyl-2-[(2-methyl-3,5-dinitrobenzoyl)amino]butanoic acid
CID 108731649
N-[1-(4-methoxyphenyl)propyl]-2-methyl-3,5-dinitrobenzamide
CID 86978323
N-heptyl-2-methyl-3,5-dinitrobenzamide
CID 3808618
N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 18712222
N-(3,4-dimethylphenyl)-2-methyl-3,5-dinitrobenzamide
CID 4630159
N-cyclohexyl-2-methyl-3,5-dinitrobenzamide;hydrate
CID 51056886
2-methyl-1,3,5-trinitrobenzene
CID 87172748

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxypropan-2-yl)-2-methyl-3,5-dinitrobenzamide?
The IUPAC name of N-(1-hydroxypropan-2-yl)-2-methyl-3,5-dinitrobenzamide (CID 78857037) is N-(1-hydroxypropan-2-yl)-2-methyl-3,5-dinitrobenzamide.
What is the SMILES notation for N-(1-hydroxypropan-2-yl)-2-methyl-3,5-dinitrobenzamide?
The canonical SMILES for N-(1-hydroxypropan-2-yl)-2-methyl-3,5-dinitrobenzamide is Cc1c(C(=O)NC(C)CO)cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-(1-hydroxypropan-2-yl)-2-methyl-3,5-dinitrobenzamide?
The InChIKey is NEXIUJJCCGAJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O6/c1-6(5-15)12-11(16)9-3-8(13(17)18)4-10(7(9)2)14(19)20/h3-4,6,15H,5H2,1-2H3,(H,12,16).
What are the key properties of N-(1-hydroxypropan-2-yl)-2-methyl-3,5-dinitrobenzamide?
N-(1-hydroxypropan-2-yl)-2-methyl-3,5-dinitrobenzamide has a molecular weight of 283.24 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxypropan-2-yl)-2-methyl-3,5-dinitrobenzamide is sourced from PubChem (CID 78857037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).