2-hydroxy-N,N-dimethyl-3,5-dinitrobenzamide

C9H9N3O6 — CID 3428904

IUPAC2-hydroxy-N,N-dimethyl-3,5-dinitrobenzamide
SMILESCN(C)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
InChIInChI=1S/C9H9N3O6/c1-10(2)9(14)6-3-5(11(15)16)4-7(8(6)13)12(17)18/h3-4,13H,1-2H3
InChIKeyRBTUGYIQIDQCKV-UHFFFAOYSA-N
MW255.19 g/mol
LogP0.91
Rot. Bonds3

About 2-hydroxy-N,N-dimethyl-3,5-dinitrobenzamide

2-hydroxy-N,N-dimethyl-3,5-dinitrobenzamide (PubChem CID 3428904) has the molecular formula C9H9N3O6 and a molecular weight of 255.19 g/mol. Its IUPAC name is 2-hydroxy-N,N-dimethyl-3,5-dinitrobenzamide.

Molecular Properties

Compound Name2-hydroxy-N,N-dimethyl-3,5-dinitrobenzamide
PubChem CID3428904
Molecular FormulaC9H9N3O6
Molecular Weight255.19 g/mol
Exact Mass255.05
IUPAC Name2-hydroxy-N,N-dimethyl-3,5-dinitrobenzamide
SMILESCN(C)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
InChIInChI=1S/C9H9N3O6/c1-10(2)9(14)6-3-5(11(15)16)4-7(8(6)13)12(17)18/h3-4,13H,1-2H3
InChIKeyRBTUGYIQIDQCKV-UHFFFAOYSA-N
XLogP0.91
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.19
LogP ≤ 50.91
H-Bond Donors ≤ 51
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

cobalt;2,4,6-trinitrophenol
CID 88826081
thorium;2,4,6-trinitrophenol
CID 88723018
manganese;bis(2,4,6-trinitrophenol)
CID 131879151
titanium;tetrakis(2,4,6-trinitrophenol)
CID 175054734
titanium;2,4,6-trinitrophenol
CID 175328132
CID 87277719
CID 87277719
2-hydroxy-3,5-dinitrobenzoic acid
CID 11873
alumane;2,4,6-trinitrophenol;hydrate
CID 173341136
barium(2+);hydride;2,4,6-trinitrophenol
CID 173341172
1-N,1-N,3-N,3-N,4,6-hexamethylbenzene-1,3-diamine;2,4,6-trinitrophenol
CID 154879165
2-fluoro-N,N,3-trimethyl-5-nitrobenzamide
CID 103297077
2-acetamido-3-hydroxy-N,N-dimethyl-5-nitrobenzamide
CID 175913028

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N,N-dimethyl-3,5-dinitrobenzamide?
The IUPAC name of 2-hydroxy-N,N-dimethyl-3,5-dinitrobenzamide (CID 3428904) is 2-hydroxy-N,N-dimethyl-3,5-dinitrobenzamide.
What is the SMILES notation for 2-hydroxy-N,N-dimethyl-3,5-dinitrobenzamide?
The canonical SMILES for 2-hydroxy-N,N-dimethyl-3,5-dinitrobenzamide is CN(C)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O.
What is the InChIKey of 2-hydroxy-N,N-dimethyl-3,5-dinitrobenzamide?
The InChIKey is RBTUGYIQIDQCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O6/c1-10(2)9(14)6-3-5(11(15)16)4-7(8(6)13)12(17)18/h3-4,13H,1-2H3.
What are the key properties of 2-hydroxy-N,N-dimethyl-3,5-dinitrobenzamide?
2-hydroxy-N,N-dimethyl-3,5-dinitrobenzamide has a molecular weight of 255.19 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N,N-dimethyl-3,5-dinitrobenzamide is sourced from PubChem (CID 3428904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).