N-(1-hydroxypropan-2-yl)-N,2-dimethyl-3-nitrobenzamide

C12H16N2O4 — CID 112704636

IUPACN-(1-hydroxypropan-2-yl)-N,2-dimethyl-3-nitrobenzamide
SMILESCc1c(C(=O)N(C)C(C)CO)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4/c1-8(7-15)13(3)12(16)10-5-4-6-11(9(10)2)14(17)18/h4-6,8,15H,7H2,1-3H3
InChIKeyYFYKGGDLRAXTHH-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.36
Rot. Bonds4

About N-(1-hydroxypropan-2-yl)-N,2-dimethyl-3-nitrobenzamide

N-(1-hydroxypropan-2-yl)-N,2-dimethyl-3-nitrobenzamide (PubChem CID 112704636) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is N-(1-hydroxypropan-2-yl)-N,2-dimethyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(1-hydroxypropan-2-yl)-N,2-dimethyl-3-nitrobenzamide
PubChem CID112704636
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC NameN-(1-hydroxypropan-2-yl)-N,2-dimethyl-3-nitrobenzamide
SMILESCc1c(C(=O)N(C)C(C)CO)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4/c1-8(7-15)13(3)12(16)10-5-4-6-11(9(10)2)14(17)18/h4-6,8,15H,7H2,1-3H3
InChIKeyYFYKGGDLRAXTHH-UHFFFAOYSA-N
XLogP1.36
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(1-hydroxypropan-2-yl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide
CID 104553488
N-(1-hydroxypropan-2-yl)-N-methyl-3-(methylamino)-2-nitrobenzamide
CID 104554331
N-(2-bromoethyl)-N,2-dimethyl-3-nitrobenzamide
CID 80659716
2-amino-N-methyl-N-(4-methylpentan-2-yl)-3-nitrobenzamide
CID 115678617
2-[carboxymethyl-(2-methyl-3-nitrobenzoyl)amino]acetic acid
CID 63646247
N-(1-hydroxypropan-2-yl)-N,2-dimethyl-3-nitrobenzenesulfonamide
CID 112706312
N-ethyl-2-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzamide
CID 78800410
2-hydrazinyl-N-(1-methoxypropan-2-yl)-N-methyl-3-nitrobenzamide
CID 115936998
2-chloro-N-(1-hydroxypropan-2-yl)-N,3-dimethylbenzamide
CID 115869357
N-(4-hydroxyphenyl)-N,2-dimethyl-3-nitrobenzamide
CID 28739109
4-[methyl-(2-methyl-3-nitrobenzoyl)amino]butanoic acid
CID 43235387
2-amino-N-(1-cyanopropan-2-yl)-N-methyl-3-nitrobenzamide
CID 112696662

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxypropan-2-yl)-N,2-dimethyl-3-nitrobenzamide?
The IUPAC name of N-(1-hydroxypropan-2-yl)-N,2-dimethyl-3-nitrobenzamide (CID 112704636) is N-(1-hydroxypropan-2-yl)-N,2-dimethyl-3-nitrobenzamide.
What is the SMILES notation for N-(1-hydroxypropan-2-yl)-N,2-dimethyl-3-nitrobenzamide?
The canonical SMILES for N-(1-hydroxypropan-2-yl)-N,2-dimethyl-3-nitrobenzamide is Cc1c(C(=O)N(C)C(C)CO)cccc1[N+](=O)[O-].
What is the InChIKey of N-(1-hydroxypropan-2-yl)-N,2-dimethyl-3-nitrobenzamide?
The InChIKey is YFYKGGDLRAXTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-8(7-15)13(3)12(16)10-5-4-6-11(9(10)2)14(17)18/h4-6,8,15H,7H2,1-3H3.
What are the key properties of N-(1-hydroxypropan-2-yl)-N,2-dimethyl-3-nitrobenzamide?
N-(1-hydroxypropan-2-yl)-N,2-dimethyl-3-nitrobenzamide has a molecular weight of 252.27 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxypropan-2-yl)-N,2-dimethyl-3-nitrobenzamide is sourced from PubChem (CID 112704636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).