5-hydroxy-N-methyl-N-(2-methylbutan-2-yl)-2-nitrobenzamide

C13H18N2O4 — CID 102741853

IUPAC5-hydroxy-N-methyl-N-(2-methylbutan-2-yl)-2-nitrobenzamide
SMILESCCC(C)(C)N(C)C(=O)c1cc(O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4/c1-5-13(2,3)14(4)12(17)10-8-9(16)6-7-11(10)15(18)19/h6-8,16H,5H2,1-4H3
InChIKeyPTRUMZOGTZVDOB-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.56
Rot. Bonds4

About 5-hydroxy-N-methyl-N-(2-methylbutan-2-yl)-2-nitrobenzamide

5-hydroxy-N-methyl-N-(2-methylbutan-2-yl)-2-nitrobenzamide (PubChem CID 102741853) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 5-hydroxy-N-methyl-N-(2-methylbutan-2-yl)-2-nitrobenzamide.

Molecular Properties

Compound Name5-hydroxy-N-methyl-N-(2-methylbutan-2-yl)-2-nitrobenzamide
PubChem CID102741853
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name5-hydroxy-N-methyl-N-(2-methylbutan-2-yl)-2-nitrobenzamide
SMILESCCC(C)(C)N(C)C(=O)c1cc(O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4/c1-5-13(2,3)14(4)12(17)10-8-9(16)6-7-11(10)15(18)19/h6-8,16H,5H2,1-4H3
InChIKeyPTRUMZOGTZVDOB-UHFFFAOYSA-N
XLogP2.56
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.56
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

5-chloro-N-methyl-N-(2-methylbutan-2-yl)-2-nitrobenzamide
CID 63965618
N,N-diethyl-5-hydroxy-2-nitrobenzamide
CID 102740327
2-chloro-N-methyl-N-(2-methylbutan-2-yl)-5-nitropyridine-4-carboxamide
CID 103733883
2,5-difluoro-N-methyl-N-(2-methylbutan-2-yl)-3-nitrobenzamide
CID 107122086
N-(1-bromo-2-methylpropan-2-yl)-5-fluoro-N-methyl-2-nitrobenzamide
CID 113476624
5-hydroxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)-2-nitrobenzamide
CID 107076447
5-hydroxy-N-methyl-2-nitro-N-pent-4-enylbenzamide
CID 107076611
N-(3,3-dimethylbutyl)-5-hydroxy-2-nitrobenzamide
CID 107076627
5-hydroxy-N-methyl-N-[(2-methylcyclopropyl)methyl]-2-nitrobenzamide
CID 102741846
5-hydroxy-N',N'-dimethyl-2-nitrobenzohydrazide
CID 107076386
methyl 2-[(5-hydroxy-2-nitrobenzoyl)-propylamino]acetate
CID 102741632
N-[2-(diethylamino)ethyl]-5-hydroxy-2-nitrobenzamide
CID 102740736

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-N-methyl-N-(2-methylbutan-2-yl)-2-nitrobenzamide?
The IUPAC name of 5-hydroxy-N-methyl-N-(2-methylbutan-2-yl)-2-nitrobenzamide (CID 102741853) is 5-hydroxy-N-methyl-N-(2-methylbutan-2-yl)-2-nitrobenzamide.
What is the SMILES notation for 5-hydroxy-N-methyl-N-(2-methylbutan-2-yl)-2-nitrobenzamide?
The canonical SMILES for 5-hydroxy-N-methyl-N-(2-methylbutan-2-yl)-2-nitrobenzamide is CCC(C)(C)N(C)C(=O)c1cc(O)ccc1[N+](=O)[O-].
What is the InChIKey of 5-hydroxy-N-methyl-N-(2-methylbutan-2-yl)-2-nitrobenzamide?
The InChIKey is PTRUMZOGTZVDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-5-13(2,3)14(4)12(17)10-8-9(16)6-7-11(10)15(18)19/h6-8,16H,5H2,1-4H3.
What are the key properties of 5-hydroxy-N-methyl-N-(2-methylbutan-2-yl)-2-nitrobenzamide?
5-hydroxy-N-methyl-N-(2-methylbutan-2-yl)-2-nitrobenzamide has a molecular weight of 266.30 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-N-methyl-N-(2-methylbutan-2-yl)-2-nitrobenzamide is sourced from PubChem (CID 102741853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).