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

C13H18N2O4 — CID 79251985

IUPACN-(1-hydroxy-3-methylbutan-2-yl)-3-methyl-2-nitrobenzamide
SMILESCc1cccc(C(=O)NC(CO)C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4/c1-8(2)11(7-16)14-13(17)10-6-4-5-9(3)12(10)15(18)19/h4-6,8,11,16H,7H2,1-3H3,(H,14,17)
InChIKeyMVPMDHQKFLPVKV-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.65
Rot. Bonds5

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

N-(1-hydroxy-3-methylbutan-2-yl)-3-methyl-2-nitrobenzamide (PubChem CID 79251985) 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)-3-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-(1-hydroxy-3-methylbutan-2-yl)-3-methyl-2-nitrobenzamide
PubChem CID79251985
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC NameN-(1-hydroxy-3-methylbutan-2-yl)-3-methyl-2-nitrobenzamide
SMILESCc1cccc(C(=O)NC(CO)C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4/c1-8(2)11(7-16)14-13(17)10-6-4-5-9(3)12(10)15(18)19/h4-6,8,11,16H,7H2,1-3H3,(H,14,17)
InChIKeyMVPMDHQKFLPVKV-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

N-(1-hydroxy-4-methylpentan-3-yl)-3-methyl-2-nitrobenzamide
CID 103750772
3-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-nitrobenzamide
CID 115541171
N-[(2S)-1-aminopropan-2-yl]-3-methyl-2-nitrobenzamide
CID 120507141
N-(1-chloropropan-2-yl)-3-methyl-2-nitrobenzamide
CID 114299682
3-methyl-2-nitro-N-pent-4-yn-2-ylbenzamide
CID 113245297
N-(2-chloro-3-methylbutyl)-3-methyl-2-nitrobenzamide
CID 113492952
2-[(3-methyl-2-nitrobenzoyl)amino]butanedioic acid
CID 78910203
3-chloro-N-(1-hydroxy-4-methylpentan-3-yl)-2-nitrobenzamide
CID 103782440
N-(4-hydroxy-2-methylbutyl)-3-methyl-2-nitrobenzamide
CID 66108848
3-methyl-2-[[(3-methyl-2-nitrobenzoyl)amino]methyl]butanoic acid
CID 65220242
3-methyl-N-[2-(methylamino)propyl]-2-nitrobenzamide;hydrochloride
CID 120828085
N-(1-cyanopropyl)-3-methyl-2-nitrobenzamide
CID 61118874

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-3-methylbutan-2-yl)-3-methyl-2-nitrobenzamide?
The IUPAC name of N-(1-hydroxy-3-methylbutan-2-yl)-3-methyl-2-nitrobenzamide (CID 79251985) is N-(1-hydroxy-3-methylbutan-2-yl)-3-methyl-2-nitrobenzamide.
What is the SMILES notation for N-(1-hydroxy-3-methylbutan-2-yl)-3-methyl-2-nitrobenzamide?
The canonical SMILES for N-(1-hydroxy-3-methylbutan-2-yl)-3-methyl-2-nitrobenzamide is Cc1cccc(C(=O)NC(CO)C(C)C)c1[N+](=O)[O-].
What is the InChIKey of N-(1-hydroxy-3-methylbutan-2-yl)-3-methyl-2-nitrobenzamide?
The InChIKey is MVPMDHQKFLPVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-8(2)11(7-16)14-13(17)10-6-4-5-9(3)12(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)-3-methyl-2-nitrobenzamide?
N-(1-hydroxy-3-methylbutan-2-yl)-3-methyl-2-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)-3-methyl-2-nitrobenzamide is sourced from PubChem (CID 79251985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).