2-methyl-5-nitro-N-[[(2R)-oxolan-2-yl]methyl]-N-pyridin-4-ylbenzamide

C18H19N3O4 — CID 96547608

IUPAC2-methyl-5-nitro-N-[[(2R)-oxolan-2-yl]methyl]-N-pyridin-4-ylbenzamide
SMILESCc1ccc([N+](=O)[O-])cc1C(=O)N(C[C@H]1CCCO1)c1ccncc1
InChIInChI=1S/C18H19N3O4/c1-13-4-5-15(21(23)24)11-17(13)18(22)20(12-16-3-2-10-25-16)14-6-8-19-9-7-14/h4-9,11,16H,2-3,10,12H2,1H3/t16-/m1/s1
InChIKeyXBPUMODRQDDUEG-MRXNPFEDSA-N
MW341.37 g/mol
LogP3.12
Rot. Bonds5

About 2-methyl-5-nitro-N-[[(2R)-oxolan-2-yl]methyl]-N-pyridin-4-ylbenzamide

2-methyl-5-nitro-N-[[(2R)-oxolan-2-yl]methyl]-N-pyridin-4-ylbenzamide (PubChem CID 96547608) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 2-methyl-5-nitro-N-[[(2R)-oxolan-2-yl]methyl]-N-pyridin-4-ylbenzamide.

Molecular Properties

Compound Name2-methyl-5-nitro-N-[[(2R)-oxolan-2-yl]methyl]-N-pyridin-4-ylbenzamide
PubChem CID96547608
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name2-methyl-5-nitro-N-[[(2R)-oxolan-2-yl]methyl]-N-pyridin-4-ylbenzamide
SMILESCc1ccc([N+](=O)[O-])cc1C(=O)N(C[C@H]1CCCO1)c1ccncc1
InChIInChI=1S/C18H19N3O4/c1-13-4-5-15(21(23)24)11-17(13)18(22)20(12-16-3-2-10-25-16)14-6-8-19-9-7-14/h4-9,11,16H,2-3,10,12H2,1H3/t16-/m1/s1
InChIKeyXBPUMODRQDDUEG-MRXNPFEDSA-N
XLogP3.12
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-nitro-N-[[(2R)-oxolan-2-yl]methyl]-N-pyridin-4-ylbenzamide?
The IUPAC name of 2-methyl-5-nitro-N-[[(2R)-oxolan-2-yl]methyl]-N-pyridin-4-ylbenzamide (CID 96547608) is 2-methyl-5-nitro-N-[[(2R)-oxolan-2-yl]methyl]-N-pyridin-4-ylbenzamide.
What is the SMILES notation for 2-methyl-5-nitro-N-[[(2R)-oxolan-2-yl]methyl]-N-pyridin-4-ylbenzamide?
The canonical SMILES for 2-methyl-5-nitro-N-[[(2R)-oxolan-2-yl]methyl]-N-pyridin-4-ylbenzamide is Cc1ccc([N+](=O)[O-])cc1C(=O)N(C[C@H]1CCCO1)c1ccncc1.
What is the InChIKey of 2-methyl-5-nitro-N-[[(2R)-oxolan-2-yl]methyl]-N-pyridin-4-ylbenzamide?
The InChIKey is XBPUMODRQDDUEG-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-13-4-5-15(21(23)24)11-17(13)18(22)20(12-16-3-2-10-25-16)14-6-8-19-9-7-14/h4-9,11,16H,2-3,10,12H2,1H3/t16-/m1/s1.
What are the key properties of 2-methyl-5-nitro-N-[[(2R)-oxolan-2-yl]methyl]-N-pyridin-4-ylbenzamide?
2-methyl-5-nitro-N-[[(2R)-oxolan-2-yl]methyl]-N-pyridin-4-ylbenzamide has a molecular weight of 341.37 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-nitro-N-[[(2R)-oxolan-2-yl]methyl]-N-pyridin-4-ylbenzamide is sourced from PubChem (CID 96547608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).