N-methyl-N-(2-methylphenyl)-3,4-dinitrobenzamide

C15H13N3O5 — CID 54159508

IUPACN-methyl-N-(2-methylphenyl)-3,4-dinitrobenzamide
SMILESCc1ccccc1N(C)C(=O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C15H13N3O5/c1-10-5-3-4-6-12(10)16(2)15(19)11-7-8-13(17(20)21)14(9-11)18(22)23/h3-9H,1-2H3
InChIKeyONLDWJJYDQLLGZ-UHFFFAOYSA-N
MW315.29 g/mol
LogP3.09
Rot. Bonds4

About N-methyl-N-(2-methylphenyl)-3,4-dinitrobenzamide

N-methyl-N-(2-methylphenyl)-3,4-dinitrobenzamide (PubChem CID 54159508) has the molecular formula C15H13N3O5 and a molecular weight of 315.29 g/mol. Its IUPAC name is N-methyl-N-(2-methylphenyl)-3,4-dinitrobenzamide.

Molecular Properties

Compound NameN-methyl-N-(2-methylphenyl)-3,4-dinitrobenzamide
PubChem CID54159508
Molecular FormulaC15H13N3O5
Molecular Weight315.29 g/mol
Exact Mass315.09
IUPAC NameN-methyl-N-(2-methylphenyl)-3,4-dinitrobenzamide
SMILESCc1ccccc1N(C)C(=O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C15H13N3O5/c1-10-5-3-4-6-12(10)16(2)15(19)11-7-8-13(17(20)21)14(9-11)18(22)23/h3-9H,1-2H3
InChIKeyONLDWJJYDQLLGZ-UHFFFAOYSA-N
XLogP3.09
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 53.09
H-Bond Donors ≤ 50
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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Related Compounds

3,4-dihydroxy-N-methyl-N-(2-methylphenyl)benzamide
CID 107728489
N-methyl-N-(2-methyl-3-nitrophenyl)benzamide
CID 13047995
[2-[(3-methoxy-4-nitrobenzoyl)-methylamino]phenyl] 3-methoxy-4-nitrobenzoate
CID 22010675
N-[2-(dimethylamino)ethyl]-3,4-dinitro-N-phenylbenzamide
CID 54488219
N-(4-tert-butylphenyl)-N,3-dimethyl-4-nitrobenzamide
CID 60560008
N,4-dimethyl-3-nitro-N-(1-phenylethyl)benzamide
CID 46564802
N-benzyl-N,3-dimethyl-4-nitrobenzamide
CID 786991
N,3-dimethyl-4-nitro-N-(1-phenylethyl)benzamide
CID 51188121
3-methyl-4-nitro-N-phenylbenzohydrazide
CID 54532028
3-fluoro-N-methyl-N-(4-methylphenyl)-4-nitrobenzamide
CID 62682180
4-cyclopentylsulfinyl-N-methyl-N-(2-methyl-4-nitrophenyl)-3-nitrobenzamide
CID 5311133
N-[2-(benzylcarbamoyl)phenyl]-4-chloro-N-methyl-3-nitrobenzamide
CID 4930847

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(2-methylphenyl)-3,4-dinitrobenzamide?
The IUPAC name of N-methyl-N-(2-methylphenyl)-3,4-dinitrobenzamide (CID 54159508) is N-methyl-N-(2-methylphenyl)-3,4-dinitrobenzamide.
What is the SMILES notation for N-methyl-N-(2-methylphenyl)-3,4-dinitrobenzamide?
The canonical SMILES for N-methyl-N-(2-methylphenyl)-3,4-dinitrobenzamide is Cc1ccccc1N(C)C(=O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-N-(2-methylphenyl)-3,4-dinitrobenzamide?
The InChIKey is ONLDWJJYDQLLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O5/c1-10-5-3-4-6-12(10)16(2)15(19)11-7-8-13(17(20)21)14(9-11)18(22)23/h3-9H,1-2H3.
What are the key properties of N-methyl-N-(2-methylphenyl)-3,4-dinitrobenzamide?
N-methyl-N-(2-methylphenyl)-3,4-dinitrobenzamide has a molecular weight of 315.29 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(2-methylphenyl)-3,4-dinitrobenzamide is sourced from PubChem (CID 54159508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).