N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methyl-2-nitrobenzamide

C12H16N2O6 — CID 107846757

IUPACN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methyl-2-nitrobenzamide
SMILESCc1cccc(C(=O)NC(CO)(CO)CO)c1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O6/c1-8-3-2-4-9(10(8)14(19)20)11(18)13-12(5-15,6-16)7-17/h2-4,15-17H,5-7H2,1H3,(H,13,18)
InChIKeyAVHBTWCVURSKQA-UHFFFAOYSA-N
MW284.27 g/mol
LogP-0.65
Rot. Bonds6

About N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methyl-2-nitrobenzamide

N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methyl-2-nitrobenzamide (PubChem CID 107846757) has the molecular formula C12H16N2O6 and a molecular weight of 284.27 g/mol. Its IUPAC name is N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methyl-2-nitrobenzamide
PubChem CID107846757
Molecular FormulaC12H16N2O6
Molecular Weight284.27 g/mol
Exact Mass284.10
IUPAC NameN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methyl-2-nitrobenzamide
SMILESCc1cccc(C(=O)NC(CO)(CO)CO)c1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O6/c1-8-3-2-4-9(10(8)14(19)20)11(18)13-12(5-15,6-16)7-17/h2-4,15-17H,5-7H2,1H3,(H,13,18)
InChIKeyAVHBTWCVURSKQA-UHFFFAOYSA-N
XLogP-0.65
TPSA132.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 5-0.65
H-Bond Donors ≤ 54
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'}

Analyze N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methyl-2-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-amino-2-methylpropan-2-yl)-3-methyl-2-nitrobenzamide
CID 63193492
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-nitrobenzamide
CID 107845705
3-methyl-3-[(3-methyl-2-nitrobenzoyl)amino]butanoic acid
CID 64671491
3-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-2-nitrobenzamide
CID 115541131
3-methyl-N'-(2-methylbenzoyl)-2-nitrobenzohydrazide
CID 46520515
2-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methylbenzamide
CID 114007995
N-(1-bromo-3-methylpentan-3-yl)-3-methyl-2-nitrobenzamide
CID 106169517
N'-tert-butyl-3-methyl-2-nitrobenzohydrazide
CID 141375033
N-(1-hydroxy-3-methylbutan-2-yl)-3-methyl-2-nitrobenzamide
CID 79251985
N-cyclopentyl-3-methyl-2-nitrobenzamide
CID 890353
N-(4-hydroxy-2-methylbutyl)-3-methyl-2-nitrobenzamide
CID 66108848
3-methyl-2-[[(3-methyl-2-nitrobenzoyl)amino]methyl]butanoic acid
CID 65220242

Frequently Asked Questions

What is the IUPAC name of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methyl-2-nitrobenzamide?
The IUPAC name of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methyl-2-nitrobenzamide (CID 107846757) is N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methyl-2-nitrobenzamide.
What is the SMILES notation for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methyl-2-nitrobenzamide?
The canonical SMILES for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methyl-2-nitrobenzamide is Cc1cccc(C(=O)NC(CO)(CO)CO)c1[N+](=O)[O-].
What is the InChIKey of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methyl-2-nitrobenzamide?
The InChIKey is AVHBTWCVURSKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6/c1-8-3-2-4-9(10(8)14(19)20)11(18)13-12(5-15,6-16)7-17/h2-4,15-17H,5-7H2,1H3,(H,13,18).
What are the key properties of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methyl-2-nitrobenzamide?
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methyl-2-nitrobenzamide has a molecular weight of 284.27 g/mol, XLogP of -0.65, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methyl-2-nitrobenzamide is sourced from PubChem (CID 107846757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).