2-nitro-N-(oxolan-2-ylmethyl)benzamide

C12H14N2O4 — CID 2843054

IUPAC2-nitro-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCO1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O4/c15-12(13-8-9-4-3-7-18-9)10-5-1-2-6-11(10)14(16)17/h1-2,5-6,9H,3-4,7-8H2,(H,13,15)
InChIKeyIZBCSUJISWFSPG-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.50
Rot. Bonds4

About 2-nitro-N-(oxolan-2-ylmethyl)benzamide

2-nitro-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 2843054) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 2-nitro-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name2-nitro-N-(oxolan-2-ylmethyl)benzamide
PubChem CID2843054
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name2-nitro-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCO1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O4/c15-12(13-8-9-4-3-7-18-9)10-5-1-2-6-11(10)14(16)17/h1-2,5-6,9H,3-4,7-8H2,(H,13,15)
InChIKeyIZBCSUJISWFSPG-UHFFFAOYSA-N
XLogP1.50
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.50
H-Bond Donors ≤ 51
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'}

Analyze 2-nitro-N-(oxolan-2-ylmethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 2-nitro-N-(oxolan-2-ylmethyl)benzamide (CID 2843054) is 2-nitro-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 2-nitro-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 2-nitro-N-(oxolan-2-ylmethyl)benzamide is O=C(NCC1CCCO1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is IZBCSUJISWFSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c15-12(13-8-9-4-3-7-18-9)10-5-1-2-6-11(10)14(16)17/h1-2,5-6,9H,3-4,7-8H2,(H,13,15).
What are the key properties of 2-nitro-N-(oxolan-2-ylmethyl)benzamide?
2-nitro-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 250.25 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 2843054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).