3-nitro-N-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide

C19H19N3O5 — CID 2948274

IUPAC3-nitro-N-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide
SMILESO=C(NCC1CCCO1)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H19N3O5/c23-18(20-12-17-5-2-10-27-17)13-6-8-15(9-7-13)21-19(24)14-3-1-4-16(11-14)22(25)26/h1,3-4,6-9,11,17H,2,5,10,12H2,(H,20,23)(H,21,24)
InChIKeyANXRXBJOHOQQPE-UHFFFAOYSA-N
MW369.38 g/mol
LogP2.76
Rot. Bonds6

About 3-nitro-N-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide

3-nitro-N-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide (PubChem CID 2948274) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is 3-nitro-N-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide
PubChem CID2948274
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Name3-nitro-N-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide
SMILESO=C(NCC1CCCO1)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H19N3O5/c23-18(20-12-17-5-2-10-27-17)13-6-8-15(9-7-13)21-19(24)14-3-1-4-16(11-14)22(25)26/h1,3-4,6-9,11,17H,2,5,10,12H2,(H,20,23)(H,21,24)
InChIKeyANXRXBJOHOQQPE-UHFFFAOYSA-N
XLogP2.76
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 52.76
H-Bond Donors ≤ 52
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 3-nitro-N-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide?
The IUPAC name of 3-nitro-N-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide (CID 2948274) is 3-nitro-N-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide.
What is the SMILES notation for 3-nitro-N-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide?
The canonical SMILES for 3-nitro-N-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide is O=C(NCC1CCCO1)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 3-nitro-N-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide?
The InChIKey is ANXRXBJOHOQQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5/c23-18(20-12-17-5-2-10-27-17)13-6-8-15(9-7-13)21-19(24)14-3-1-4-16(11-14)22(25)26/h1,3-4,6-9,11,17H,2,5,10,12H2,(H,20,23)(H,21,24).
What are the key properties of 3-nitro-N-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide?
3-nitro-N-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide has a molecular weight of 369.38 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide is sourced from PubChem (CID 2948274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).