N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-methyl-4-nitrobenzamide

C14H20N2O4 — CID 103895543

IUPACN-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NC(C)(C)C(C)(C)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O4/c1-9-8-10(6-7-11(9)16(19)20)12(17)15-13(2,3)14(4,5)18/h6-8,18H,1-5H3,(H,15,17)
InChIKeyNFDNTVPWKHLZRH-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.18
Rot. Bonds4

About N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-methyl-4-nitrobenzamide

N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-methyl-4-nitrobenzamide (PubChem CID 103895543) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-methyl-4-nitrobenzamide
PubChem CID103895543
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC NameN-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NC(C)(C)C(C)(C)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O4/c1-9-8-10(6-7-11(9)16(19)20)12(17)15-13(2,3)14(4,5)18/h6-8,18H,1-5H3,(H,15,17)
InChIKeyNFDNTVPWKHLZRH-UHFFFAOYSA-N
XLogP2.18
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.18
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-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzamide
CID 106180498
N-(3-hydroxy-2-methylbutan-2-yl)-3-methyl-4-nitrobenzamide
CID 115884620
N-(2-hydroxy-2-methylbutyl)-3-methyl-4-nitrobenzamide
CID 65114393
2-[(3-methyl-4-nitrobenzoyl)amino]acetate
CID 2404866
N-(3-ethylpent-1-yn-3-yl)-3-methyl-4-nitrobenzamide
CID 18165891
N-(2-amino-2-methylpropyl)-3-methyl-4-nitrobenzamide;hydrochloride
CID 119628423
N-(1-chloro-3-methylpentan-3-yl)-3-methyl-4-nitrobenzamide
CID 106168375
N-(2-hydroxy-2-phenylpropyl)-3-methyl-4-nitrobenzamide
CID 111334968
3-methyl-4-nitro-N'-(4-nitrobenzoyl)benzohydrazide
CID 3985310
N-(2-hydroxy-3-methoxy-2-methylpropyl)-3-methyl-4-nitrobenzamide
CID 90500968
methanesulfonic acid;3-methyl-4-nitrobenzoic acid
CID 159529273
3-chloro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-methylbenzamide
CID 103895299

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-methyl-4-nitrobenzamide?
The IUPAC name of N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-methyl-4-nitrobenzamide (CID 103895543) is N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-methyl-4-nitrobenzamide is Cc1cc(C(=O)NC(C)(C)C(C)(C)O)ccc1[N+](=O)[O-].
What is the InChIKey of N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-methyl-4-nitrobenzamide?
The InChIKey is NFDNTVPWKHLZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-9-8-10(6-7-11(9)16(19)20)12(17)15-13(2,3)14(4,5)18/h6-8,18H,1-5H3,(H,15,17).
What are the key properties of N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-methyl-4-nitrobenzamide?
N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-methyl-4-nitrobenzamide has a molecular weight of 280.32 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 103895543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).