N,N-diethyl-2-hydroxy-5-methyl-3-nitrobenzamide

C12H16N2O4 — CID 14980172

IUPACN,N-diethyl-2-hydroxy-5-methyl-3-nitrobenzamide
SMILESCCN(CC)C(=O)c1cc(C)cc([N+](=O)[O-])c1O
InChIInChI=1S/C12H16N2O4/c1-4-13(5-2)12(16)9-6-8(3)7-10(11(9)15)14(17)18/h6-7,15H,4-5H2,1-3H3
InChIKeyXOKKCVRZCIVFHZ-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.09
Rot. Bonds4

About N,N-diethyl-2-hydroxy-5-methyl-3-nitrobenzamide

N,N-diethyl-2-hydroxy-5-methyl-3-nitrobenzamide (PubChem CID 14980172) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is N,N-diethyl-2-hydroxy-5-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN,N-diethyl-2-hydroxy-5-methyl-3-nitrobenzamide
PubChem CID14980172
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC NameN,N-diethyl-2-hydroxy-5-methyl-3-nitrobenzamide
SMILESCCN(CC)C(=O)c1cc(C)cc([N+](=O)[O-])c1O
InChIInChI=1S/C12H16N2O4/c1-4-13(5-2)12(16)9-6-8(3)7-10(11(9)15)14(17)18/h6-7,15H,4-5H2,1-3H3
InChIKeyXOKKCVRZCIVFHZ-UHFFFAOYSA-N
XLogP2.09
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 ≤ 52.09
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

2-(dimethylamino)-1-(2-hydroxy-5-methyl-3-nitrophenyl)ethanone
CID 170896347
N,N-diethyl-5-hydroxy-2-nitrobenzamide
CID 102740327
2-amino-N,N-diethyl-3,5-dinitrobenzamide
CID 2832206
2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-6-nitrophenol
CID 137199495
5-methyl-3-nitrobenzene-1,2-diol
CID 3976897
2-hydroxy-N,N-dimethyl-3,5-dinitrobenzamide
CID 3428904
3-[ethyl-(5-methyl-2-nitrobenzoyl)amino]-2-methylpropanoic acid
CID 65461817
N,N-diethyl-2,5,7-trinitro-9-oxofluorene-4-carboxamide
CID 2775574
N-ethyl-2-hydroxy-N-[2-(methylamino)-2-oxoethyl]-3-nitrobenzamide
CID 103799970
ethyl 5-bromo-2-hydroxy-3-nitrobenzoate
CID 59497386
N-(cyclobutylmethyl)-N-ethyl-2-hydroxy-3-nitrobenzamide
CID 107399084
N,N-diethyl-2,5-dimethylbenzamide
CID 15621070

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-hydroxy-5-methyl-3-nitrobenzamide?
The IUPAC name of N,N-diethyl-2-hydroxy-5-methyl-3-nitrobenzamide (CID 14980172) is N,N-diethyl-2-hydroxy-5-methyl-3-nitrobenzamide.
What is the SMILES notation for N,N-diethyl-2-hydroxy-5-methyl-3-nitrobenzamide?
The canonical SMILES for N,N-diethyl-2-hydroxy-5-methyl-3-nitrobenzamide is CCN(CC)C(=O)c1cc(C)cc([N+](=O)[O-])c1O.
What is the InChIKey of N,N-diethyl-2-hydroxy-5-methyl-3-nitrobenzamide?
The InChIKey is XOKKCVRZCIVFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-4-13(5-2)12(16)9-6-8(3)7-10(11(9)15)14(17)18/h6-7,15H,4-5H2,1-3H3.
What are the key properties of N,N-diethyl-2-hydroxy-5-methyl-3-nitrobenzamide?
N,N-diethyl-2-hydroxy-5-methyl-3-nitrobenzamide has a molecular weight of 252.27 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-hydroxy-5-methyl-3-nitrobenzamide is sourced from PubChem (CID 14980172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).