N-(1-hydroxy-3-methylbutan-2-yl)-4-methyl-3-nitrobenzamide

C13H18N2O4 — CID 79252457

IUPACN-(1-hydroxy-3-methylbutan-2-yl)-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NC(CO)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4/c1-8(2)11(7-16)14-13(17)10-5-4-9(3)12(6-10)15(18)19/h4-6,8,11,16H,7H2,1-3H3,(H,14,17)
InChIKeyUBGNYBYJPKXEMR-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.65
Rot. Bonds5

About N-(1-hydroxy-3-methylbutan-2-yl)-4-methyl-3-nitrobenzamide

N-(1-hydroxy-3-methylbutan-2-yl)-4-methyl-3-nitrobenzamide (PubChem CID 79252457) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is N-(1-hydroxy-3-methylbutan-2-yl)-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(1-hydroxy-3-methylbutan-2-yl)-4-methyl-3-nitrobenzamide
PubChem CID79252457
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC NameN-(1-hydroxy-3-methylbutan-2-yl)-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NC(CO)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4/c1-8(2)11(7-16)14-13(17)10-5-4-9(3)12(6-10)15(18)19/h4-6,8,11,16H,7H2,1-3H3,(H,14,17)
InChIKeyUBGNYBYJPKXEMR-UHFFFAOYSA-N
XLogP1.65
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.65
H-Bond Donors ≤ 52
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

4-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-nitrobenzamide
CID 79248861
N-(1-hydroxybutan-2-yl)-4-methyl-3-nitrobenzamide
CID 43390382
N-(1-bromopropan-2-yl)-4-methyl-3-nitrobenzamide
CID 114310486
N-(1-hydroxy-3-methylbutan-2-yl)-3-methoxy-4-nitrobenzamide
CID 104783705
N-(1-chloropropan-2-yl)-4-methyl-3-nitrobenzamide
CID 114299444
methyl 3-hydroxy-2-[(4-methyl-3-nitrobenzoyl)amino]propanoate
CID 43405847
N-(5-chloropentan-2-yl)-4-methyl-3-nitrobenzamide
CID 113273558
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-4-methyl-3-nitrobenzamide
CID 94843364
4-methyl-N-[1-(2-methylphenyl)ethyl]-3-nitrobenzamide
CID 112762357
N-[(1R)-1-(4-ethylphenyl)ethyl]-4-methyl-3-nitrobenzamide
CID 93234815
4-methyl-N-(2-methylpropylideneamino)-3-nitrobenzamide
CID 5112542
4-(ethylamino)-N-(2-methylpentan-3-yl)-3-nitrobenzamide
CID 61465473

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-3-methylbutan-2-yl)-4-methyl-3-nitrobenzamide?
The IUPAC name of N-(1-hydroxy-3-methylbutan-2-yl)-4-methyl-3-nitrobenzamide (CID 79252457) is N-(1-hydroxy-3-methylbutan-2-yl)-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(1-hydroxy-3-methylbutan-2-yl)-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-(1-hydroxy-3-methylbutan-2-yl)-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)NC(CO)C(C)C)cc1[N+](=O)[O-].
What is the InChIKey of N-(1-hydroxy-3-methylbutan-2-yl)-4-methyl-3-nitrobenzamide?
The InChIKey is UBGNYBYJPKXEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-8(2)11(7-16)14-13(17)10-5-4-9(3)12(6-10)15(18)19/h4-6,8,11,16H,7H2,1-3H3,(H,14,17).
What are the key properties of N-(1-hydroxy-3-methylbutan-2-yl)-4-methyl-3-nitrobenzamide?
N-(1-hydroxy-3-methylbutan-2-yl)-4-methyl-3-nitrobenzamide has a molecular weight of 266.30 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-3-methylbutan-2-yl)-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 79252457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).