benzamidomethyl 3-nitrobenzoate

C15H12N2O5 — CID 4614557

IUPACbenzamidomethyl 3-nitrobenzoate
SMILESO=C(NCOC(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C15H12N2O5/c18-14(11-5-2-1-3-6-11)16-10-22-15(19)12-7-4-8-13(9-12)17(20)21/h1-9H,10H2,(H,16,18)
InChIKeySCLOLUCMLSFARU-UHFFFAOYSA-N
MW300.27 g/mol
LogP2.14
Rot. Bonds5

About benzamidomethyl 3-nitrobenzoate

benzamidomethyl 3-nitrobenzoate (PubChem CID 4614557) has the molecular formula C15H12N2O5 and a molecular weight of 300.27 g/mol. Its IUPAC name is benzamidomethyl 3-nitrobenzoate.

Molecular Properties

Compound Namebenzamidomethyl 3-nitrobenzoate
PubChem CID4614557
Molecular FormulaC15H12N2O5
Molecular Weight300.27 g/mol
Exact Mass300.07
IUPAC Namebenzamidomethyl 3-nitrobenzoate
SMILESO=C(NCOC(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C15H12N2O5/c18-14(11-5-2-1-3-6-11)16-10-22-15(19)12-7-4-8-13(9-12)17(20)21/h1-9H,10H2,(H,16,18)
InChIKeySCLOLUCMLSFARU-UHFFFAOYSA-N
XLogP2.14
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzamidomethyl 3-nitrobenzoate with MolForge

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

Launch Full Analysis

Related Compounds

2-(3-nitrobenzoyl)oxyacetic acid
CID 86135249
N-benzyl-3-nitro(11C)benzamide
CID 71606846
[2-(benzamidomethyl)-4,6-dibromophenyl] 3-nitrobenzoate
CID 2237882
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
pyridin-1-ium-1-ylmethyl 3-nitrobenzoate
CID 20560529
N-(bromomethyl)-3-nitrobenzamide
CID 152767931
[2-(benzylcarbamoylamino)-2-oxoethyl] 3-nitrobenzoate
CID 2622462
ethane;methyl 3-nitrobenzoate
CID 166455377
1,3-dinitrobenzene;methyl benzoate
CID 174443884
N-[[2-(hydroxymethyl)phenyl]methyl]-3-nitrobenzamide
CID 110902363
[2-oxo-2-(propylamino)ethyl] 3-nitrobenzoate
CID 2622523
3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide
CID 3626830

Frequently Asked Questions

What is the IUPAC name of benzamidomethyl 3-nitrobenzoate?
The IUPAC name of benzamidomethyl 3-nitrobenzoate (CID 4614557) is benzamidomethyl 3-nitrobenzoate.
What is the SMILES notation for benzamidomethyl 3-nitrobenzoate?
The canonical SMILES for benzamidomethyl 3-nitrobenzoate is O=C(NCOC(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of benzamidomethyl 3-nitrobenzoate?
The InChIKey is SCLOLUCMLSFARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O5/c18-14(11-5-2-1-3-6-11)16-10-22-15(19)12-7-4-8-13(9-12)17(20)21/h1-9H,10H2,(H,16,18).
What are the key properties of benzamidomethyl 3-nitrobenzoate?
benzamidomethyl 3-nitrobenzoate has a molecular weight of 300.27 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzamidomethyl 3-nitrobenzoate is sourced from PubChem (CID 4614557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).