3,5-dinitro-N-[(1R)-1-phenylethyl]benzamide

C15H13N3O5 — CID 2794133

IUPAC3,5-dinitro-N-[(1R)-1-phenylethyl]benzamide
SMILESC[C@@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C15H13N3O5/c1-10(11-5-3-2-4-6-11)16-15(19)12-7-13(17(20)21)9-14(8-12)18(22)23/h2-10H,1H3,(H,16,19)/t10-/m1/s1
InChIKeyABEVDCGKLRIYRW-SNVBAGLBSA-N
MW315.29 g/mol
LogP2.99
Rot. Bonds5

About 3,5-dinitro-N-[(1R)-1-phenylethyl]benzamide

3,5-dinitro-N-[(1R)-1-phenylethyl]benzamide (PubChem CID 2794133) has the molecular formula C15H13N3O5 and a molecular weight of 315.29 g/mol. Its IUPAC name is 3,5-dinitro-N-[(1R)-1-phenylethyl]benzamide.

Molecular Properties

Compound Name3,5-dinitro-N-[(1R)-1-phenylethyl]benzamide
PubChem CID2794133
Molecular FormulaC15H13N3O5
Molecular Weight315.29 g/mol
Exact Mass315.09
IUPAC Name3,5-dinitro-N-[(1R)-1-phenylethyl]benzamide
SMILESC[C@@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C15H13N3O5/c1-10(11-5-3-2-4-6-11)16-15(19)12-7-13(17(20)21)9-14(8-12)18(22)23/h2-10H,1H3,(H,16,19)/t10-/m1/s1
InChIKeyABEVDCGKLRIYRW-SNVBAGLBSA-N
XLogP2.99
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 52.99
H-Bond Donors ≤ 51
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 3,5-dinitro-N-[(1R)-1-phenylethyl]benzamide?
The IUPAC name of 3,5-dinitro-N-[(1R)-1-phenylethyl]benzamide (CID 2794133) is 3,5-dinitro-N-[(1R)-1-phenylethyl]benzamide.
What is the SMILES notation for 3,5-dinitro-N-[(1R)-1-phenylethyl]benzamide?
The canonical SMILES for 3,5-dinitro-N-[(1R)-1-phenylethyl]benzamide is C[C@@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of 3,5-dinitro-N-[(1R)-1-phenylethyl]benzamide?
The InChIKey is ABEVDCGKLRIYRW-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H13N3O5/c1-10(11-5-3-2-4-6-11)16-15(19)12-7-13(17(20)21)9-14(8-12)18(22)23/h2-10H,1H3,(H,16,19)/t10-/m1/s1.
What are the key properties of 3,5-dinitro-N-[(1R)-1-phenylethyl]benzamide?
3,5-dinitro-N-[(1R)-1-phenylethyl]benzamide has a molecular weight of 315.29 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-N-[(1R)-1-phenylethyl]benzamide is sourced from PubChem (CID 2794133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).