N-(4-methoxy-3,5-dinitrophenyl)-3,4-dimethylbenzamide

C16H15N3O6 — CID 17050362

IUPACN-(4-methoxy-3,5-dinitrophenyl)-3,4-dimethylbenzamide
SMILESCOc1c([N+](=O)[O-])cc(NC(=O)c2ccc(C)c(C)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15N3O6/c1-9-4-5-11(6-10(9)2)16(20)17-12-7-13(18(21)22)15(25-3)14(8-12)19(23)24/h4-8H,1-3H3,(H,17,20)
InChIKeyXHTUMVRURHCQFD-UHFFFAOYSA-N
MW345.31 g/mol
LogP3.38
Rot. Bonds5

About N-(4-methoxy-3,5-dinitrophenyl)-3,4-dimethylbenzamide

N-(4-methoxy-3,5-dinitrophenyl)-3,4-dimethylbenzamide (PubChem CID 17050362) has the molecular formula C16H15N3O6 and a molecular weight of 345.31 g/mol. Its IUPAC name is N-(4-methoxy-3,5-dinitrophenyl)-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-(4-methoxy-3,5-dinitrophenyl)-3,4-dimethylbenzamide
PubChem CID17050362
Molecular FormulaC16H15N3O6
Molecular Weight345.31 g/mol
Exact Mass345.10
IUPAC NameN-(4-methoxy-3,5-dinitrophenyl)-3,4-dimethylbenzamide
SMILESCOc1c([N+](=O)[O-])cc(NC(=O)c2ccc(C)c(C)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15N3O6/c1-9-4-5-11(6-10(9)2)16(20)17-12-7-13(18(21)22)15(25-3)14(8-12)19(23)24/h4-8H,1-3H3,(H,17,20)
InChIKeyXHTUMVRURHCQFD-UHFFFAOYSA-N
XLogP3.38
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

3-bromo-N-(4-methoxy-3,5-dinitrophenyl)benzamide
CID 17358287
3,5-dichloro-4-methoxy-N-(4-methoxy-3,5-dinitrophenyl)benzamide
CID 17050523
4-butoxy-N-(4-methoxy-3,5-dinitrophenyl)benzamide
CID 17050202
4-bromo-3-nitro-N-(3,4,5-trimethoxyphenyl)benzamide
CID 26697659
N-(3,5-dimethylphenyl)-4-methyl-3-nitrobenzamide
CID 779436
3-ethoxy-4-methoxy-N-(4-methyl-3-nitrophenyl)benzamide
CID 26575664
methyl 4-[(3-methyl-4-nitrobenzoyl)amino]benzoate
CID 5080605
2,4-dimethoxy-N-(4-methoxy-3,5-dinitrophenyl)benzamide
CID 5304694
N-(3-iodo-4-methylphenyl)-4-methoxy-3-nitrobenzamide
CID 7758932
2-chloro-N-(4-methoxy-3,5-dinitrophenyl)benzamide
CID 17358480
N-(3,4-dimethylphenyl)-3-fluoro-4-nitrobenzamide
CID 62682340
3,4,5-trimethoxy-N-(4-methoxy-3-nitrophenyl)benzamide
CID 17101962

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-3,5-dinitrophenyl)-3,4-dimethylbenzamide?
The IUPAC name of N-(4-methoxy-3,5-dinitrophenyl)-3,4-dimethylbenzamide (CID 17050362) is N-(4-methoxy-3,5-dinitrophenyl)-3,4-dimethylbenzamide.
What is the SMILES notation for N-(4-methoxy-3,5-dinitrophenyl)-3,4-dimethylbenzamide?
The canonical SMILES for N-(4-methoxy-3,5-dinitrophenyl)-3,4-dimethylbenzamide is COc1c([N+](=O)[O-])cc(NC(=O)c2ccc(C)c(C)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-methoxy-3,5-dinitrophenyl)-3,4-dimethylbenzamide?
The InChIKey is XHTUMVRURHCQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O6/c1-9-4-5-11(6-10(9)2)16(20)17-12-7-13(18(21)22)15(25-3)14(8-12)19(23)24/h4-8H,1-3H3,(H,17,20).
What are the key properties of N-(4-methoxy-3,5-dinitrophenyl)-3,4-dimethylbenzamide?
N-(4-methoxy-3,5-dinitrophenyl)-3,4-dimethylbenzamide has a molecular weight of 345.31 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-3,5-dinitrophenyl)-3,4-dimethylbenzamide is sourced from PubChem (CID 17050362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).