N-(2,3-dihydroxy-2-methylpropyl)-4-methyl-3-nitrobenzamide

C12H16N2O5 — CID 66171481

IUPACN-(2,3-dihydroxy-2-methylpropyl)-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NCC(C)(O)CO)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5/c1-8-3-4-9(5-10(8)14(18)19)11(16)13-6-12(2,17)7-15/h3-5,15,17H,6-7H2,1-2H3,(H,13,16)
InChIKeyJCOZOBQBBMAHBP-UHFFFAOYSA-N
MW268.27 g/mol
LogP0.38
Rot. Bonds5

About N-(2,3-dihydroxy-2-methylpropyl)-4-methyl-3-nitrobenzamide

N-(2,3-dihydroxy-2-methylpropyl)-4-methyl-3-nitrobenzamide (PubChem CID 66171481) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is N-(2,3-dihydroxy-2-methylpropyl)-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2,3-dihydroxy-2-methylpropyl)-4-methyl-3-nitrobenzamide
PubChem CID66171481
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC NameN-(2,3-dihydroxy-2-methylpropyl)-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NCC(C)(O)CO)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5/c1-8-3-4-9(5-10(8)14(18)19)11(16)13-6-12(2,17)7-15/h3-5,15,17H,6-7H2,1-2H3,(H,13,16)
InChIKeyJCOZOBQBBMAHBP-UHFFFAOYSA-N
XLogP0.38
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 50.38
H-Bond Donors ≤ 53
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-(2,3-dihydroxy-2-methylpropyl)-4-fluoro-3-nitrobenzamide
CID 66170434
4-methyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 18105512
N-(4-hydroxy-2,2-dimethylbutyl)-4-methyl-3-nitrobenzamide
CID 103772472
N-(2,3-dihydroxy-2-methylpropyl)-3-fluoro-4-nitrobenzamide
CID 66168183
N-(2-hydroxy-2-methylbutyl)-3-methyl-4-nitrobenzamide
CID 65114393
4-methyl-3-nitro-N-propylbenzamide
CID 2057629
methyl 2-[(4-methyl-3-nitrobenzoyl)amino]acetate
CID 3422808
N-(2-acetamidoethyl)-4-methyl-3-nitrobenzamide
CID 30595645
N-(2-hydroxy-3-methoxy-2-methylpropyl)-3-methyl-4-nitrobenzamide
CID 90500968
N-(3-hydroxy-4,4-dimethylpentyl)-4-methyl-3-nitrobenzamide
CID 90523386
4-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-3-nitrobenzamide
CID 113293753
N-[2-(dimethylamino)ethyl]-4-methyl-3-nitrobenzamide
CID 878179

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydroxy-2-methylpropyl)-4-methyl-3-nitrobenzamide?
The IUPAC name of N-(2,3-dihydroxy-2-methylpropyl)-4-methyl-3-nitrobenzamide (CID 66171481) is N-(2,3-dihydroxy-2-methylpropyl)-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(2,3-dihydroxy-2-methylpropyl)-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-(2,3-dihydroxy-2-methylpropyl)-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)NCC(C)(O)CO)cc1[N+](=O)[O-].
What is the InChIKey of N-(2,3-dihydroxy-2-methylpropyl)-4-methyl-3-nitrobenzamide?
The InChIKey is JCOZOBQBBMAHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-8-3-4-9(5-10(8)14(18)19)11(16)13-6-12(2,17)7-15/h3-5,15,17H,6-7H2,1-2H3,(H,13,16).
What are the key properties of N-(2,3-dihydroxy-2-methylpropyl)-4-methyl-3-nitrobenzamide?
N-(2,3-dihydroxy-2-methylpropyl)-4-methyl-3-nitrobenzamide has a molecular weight of 268.27 g/mol, XLogP of 0.38, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydroxy-2-methylpropyl)-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 66171481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).