N-(2,6-dimethyl-3-nitrophenyl)-N'-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]oxamide

C16H21N3O5 — CID 97334645

IUPACN-(2,6-dimethyl-3-nitrophenyl)-N'-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]oxamide
SMILESCc1ccc([N+](=O)[O-])c(C)c1NC(=O)C(=O)N[C@@H](C)[C@H]1CCCO1
InChIInChI=1S/C16H21N3O5/c1-9-6-7-12(19(22)23)10(2)14(9)18-16(21)15(20)17-11(3)13-5-4-8-24-13/h6-7,11,13H,4-5,8H2,1-3H3,(H,17,20)(H,18,21)/t11-,13+/m0/s1
InChIKeyNEVBOEPJGDXOHT-WCQYABFASA-N
MW335.36 g/mol
LogP1.83
Rot. Bonds4

About N-(2,6-dimethyl-3-nitrophenyl)-N'-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]oxamide

N-(2,6-dimethyl-3-nitrophenyl)-N'-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]oxamide (PubChem CID 97334645) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is N-(2,6-dimethyl-3-nitrophenyl)-N'-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]oxamide.

Molecular Properties

Compound NameN-(2,6-dimethyl-3-nitrophenyl)-N'-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]oxamide
PubChem CID97334645
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC NameN-(2,6-dimethyl-3-nitrophenyl)-N'-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]oxamide
SMILESCc1ccc([N+](=O)[O-])c(C)c1NC(=O)C(=O)N[C@@H](C)[C@H]1CCCO1
InChIInChI=1S/C16H21N3O5/c1-9-6-7-12(19(22)23)10(2)14(9)18-16(21)15(20)17-11(3)13-5-4-8-24-13/h6-7,11,13H,4-5,8H2,1-3H3,(H,17,20)(H,18,21)/t11-,13+/m0/s1
InChIKeyNEVBOEPJGDXOHT-WCQYABFASA-N
XLogP1.83
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-3-nitro-N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]benzamide
CID 35226421
3-(methylamino)-4-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 62682287
3-hydrazinyl-4-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 62680373
N-(4-chlorophenyl)-N'-[1-(oxolan-2-yl)ethyl]oxamide
CID 47229364
4-bromo-3-nitro-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]benzamide
CID 51683131
5-nitro-6-[1-(oxolan-2-yl)ethylamino]pyridine-2-carboxylic acid
CID 114403642
4-nitro-3-[1-(oxolan-2-yl)ethylamino]benzamide
CID 82995799
4-amino-3-chloro-5-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 62154118
1-methyl-4-nitro-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]pyrazole-3-carboxamide
CID 51390109
2-fluoro-3-methyl-5-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 103297145
1-(3-nitrophenyl)-3-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]urea
CID 51983154
1-methyl-4-nitro-N-[1-(oxolan-2-yl)ethyl]pyrazole-5-carboxamide
CID 4769963

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethyl-3-nitrophenyl)-N'-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]oxamide?
The IUPAC name of N-(2,6-dimethyl-3-nitrophenyl)-N'-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]oxamide (CID 97334645) is N-(2,6-dimethyl-3-nitrophenyl)-N'-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]oxamide.
What is the SMILES notation for N-(2,6-dimethyl-3-nitrophenyl)-N'-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]oxamide?
The canonical SMILES for N-(2,6-dimethyl-3-nitrophenyl)-N'-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]oxamide is Cc1ccc([N+](=O)[O-])c(C)c1NC(=O)C(=O)N[C@@H](C)[C@H]1CCCO1.
What is the InChIKey of N-(2,6-dimethyl-3-nitrophenyl)-N'-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]oxamide?
The InChIKey is NEVBOEPJGDXOHT-WCQYABFASA-N. The full InChI is InChI=1S/C16H21N3O5/c1-9-6-7-12(19(22)23)10(2)14(9)18-16(21)15(20)17-11(3)13-5-4-8-24-13/h6-7,11,13H,4-5,8H2,1-3H3,(H,17,20)(H,18,21)/t11-,13+/m0/s1.
What are the key properties of N-(2,6-dimethyl-3-nitrophenyl)-N'-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]oxamide?
N-(2,6-dimethyl-3-nitrophenyl)-N'-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]oxamide has a molecular weight of 335.36 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethyl-3-nitrophenyl)-N'-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]oxamide is sourced from PubChem (CID 97334645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).