3,5-dinitro-N-(2-phenylmethoxyethyl)benzamide

C16H15N3O6 — CID 563554

IUPAC3,5-dinitro-N-(2-phenylmethoxyethyl)benzamide
SMILESO=C(NCCOCc1ccccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O6/c20-16(17-6-7-25-11-12-4-2-1-3-5-12)13-8-14(18(21)22)10-15(9-13)19(23)24/h1-5,8-10H,6-7,11H2,(H,17,20)
InChIKeyXGNVIROECIHYRD-UHFFFAOYSA-N
MW345.31 g/mol
LogP2.45
Rot. Bonds8

About 3,5-dinitro-N-(2-phenylmethoxyethyl)benzamide

3,5-dinitro-N-(2-phenylmethoxyethyl)benzamide (PubChem CID 563554) has the molecular formula C16H15N3O6 and a molecular weight of 345.31 g/mol. Its IUPAC name is 3,5-dinitro-N-(2-phenylmethoxyethyl)benzamide.

Molecular Properties

Compound Name3,5-dinitro-N-(2-phenylmethoxyethyl)benzamide
PubChem CID563554
Molecular FormulaC16H15N3O6
Molecular Weight345.31 g/mol
Exact Mass345.10
IUPAC Name3,5-dinitro-N-(2-phenylmethoxyethyl)benzamide
SMILESO=C(NCCOCc1ccccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O6/c20-16(17-6-7-25-11-12-4-2-1-3-5-12)13-8-14(18(21)22)10-15(9-13)19(23)24/h1-5,8-10H,6-7,11H2,(H,17,20)
InChIKeyXGNVIROECIHYRD-UHFFFAOYSA-N
XLogP2.45
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-nitro-N-(2-phenylmethoxyethyl)benzamide
CID 143923107
4-nitro-N-(2-phenylmethoxyethyl)benzamide
CID 99818504
N-benzyl-3,5-dinitrobenzamide
CID 4296325
N-benzyl-3,5-dinitro(11C)benzamide
CID 71606848
N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
CID 4600343
3-[(2-methyl-3-phenylmethoxypropyl)carbamoyl]-5-nitrobenzoic acid
CID 119182962
3-amino-5-nitro-N-(2-phenoxyethyl)benzamide
CID 143923153
N-[2-(2-chlorophenoxy)ethyl]-3,5-dinitrobenzamide;methane
CID 158874069
1-N,3-N-bis[2-(2-chlorophenoxy)ethyl]-5-nitrobenzene-1,3-dicarboxamide
CID 3710842
N-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide
CID 4148153
N-(3-phenylmethoxypropyl)benzamide
CID 60701514
N-[8-[(3,5-dinitrobenzoyl)amino]octyl]-3,5-dinitrobenzamide
CID 4596200

Frequently Asked Questions

What is the IUPAC name of 3,5-dinitro-N-(2-phenylmethoxyethyl)benzamide?
The IUPAC name of 3,5-dinitro-N-(2-phenylmethoxyethyl)benzamide (CID 563554) is 3,5-dinitro-N-(2-phenylmethoxyethyl)benzamide.
What is the SMILES notation for 3,5-dinitro-N-(2-phenylmethoxyethyl)benzamide?
The canonical SMILES for 3,5-dinitro-N-(2-phenylmethoxyethyl)benzamide is O=C(NCCOCc1ccccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 3,5-dinitro-N-(2-phenylmethoxyethyl)benzamide?
The InChIKey is XGNVIROECIHYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O6/c20-16(17-6-7-25-11-12-4-2-1-3-5-12)13-8-14(18(21)22)10-15(9-13)19(23)24/h1-5,8-10H,6-7,11H2,(H,17,20).
What are the key properties of 3,5-dinitro-N-(2-phenylmethoxyethyl)benzamide?
3,5-dinitro-N-(2-phenylmethoxyethyl)benzamide has a molecular weight of 345.31 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-N-(2-phenylmethoxyethyl)benzamide is sourced from PubChem (CID 563554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).