N-(3,4-dimethylphenyl)-2-methyl-3,5-dinitrobenzamide

C16H15N3O5 — CID 4630159

IUPACN-(3,4-dimethylphenyl)-2-methyl-3,5-dinitrobenzamide
SMILESCc1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)cc1C
InChIInChI=1S/C16H15N3O5/c1-9-4-5-12(6-10(9)2)17-16(20)14-7-13(18(21)22)8-15(11(14)3)19(23)24/h4-8H,1-3H3,(H,17,20)
InChIKeyQPPKYDDUIZLYPE-UHFFFAOYSA-N
MW329.31 g/mol
LogP3.68
Rot. Bonds4

About N-(3,4-dimethylphenyl)-2-methyl-3,5-dinitrobenzamide

N-(3,4-dimethylphenyl)-2-methyl-3,5-dinitrobenzamide (PubChem CID 4630159) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-methyl-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-methyl-3,5-dinitrobenzamide
PubChem CID4630159
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC NameN-(3,4-dimethylphenyl)-2-methyl-3,5-dinitrobenzamide
SMILESCc1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)cc1C
InChIInChI=1S/C16H15N3O5/c1-9-4-5-12(6-10(9)2)17-16(20)14-7-13(18(21)22)8-15(11(14)3)19(23)24/h4-8H,1-3H3,(H,17,20)
InChIKeyQPPKYDDUIZLYPE-UHFFFAOYSA-N
XLogP3.68
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 53.68
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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Related Compounds

N-(3,4-dimethylphenyl)-2-methyl-3-nitrobenzamide
CID 5187625
2-methyl-N-(4-methylsulfanylphenyl)-3,5-dinitrobenzamide
CID 42369778
N-(4-bromo-3-chlorophenyl)-2-methyl-3,5-dinitrobenzamide
CID 17256775
N-(3,4-dimethylphenyl)-3,5-dinitrobenzamide
CID 5181913
2-chloro-N-(3-chloro-4-methylphenyl)-3,5-dinitrobenzamide
CID 4633443
2-[(4-methylphenyl)carbamoyl]-4,6-dinitrophenolate
CID 7038048
2-methyl-3,5-dinitro-N-trimethylsilylbenzamide
CID 91697364
N-(2-bromophenyl)-2-methyl-3,5-dinitrobenzamide
CID 3296693
2-(3,4-dimethylanilino)-3,5-dinitrobenzoyl chloride
CID 132593329
2-(dimethylamino)-N-(4-methyl-3-nitrophenyl)-5-nitrobenzamide
CID 43012608
N-(3-chloro-4-methylphenyl)-2-methyl-3-nitrobenzamide
CID 710986
N-(3,4-dimethylphenyl)-3-fluoro-4-nitrobenzamide
CID 62682340

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-methyl-3,5-dinitrobenzamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-methyl-3,5-dinitrobenzamide (CID 4630159) is N-(3,4-dimethylphenyl)-2-methyl-3,5-dinitrobenzamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-methyl-3,5-dinitrobenzamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-methyl-3,5-dinitrobenzamide is Cc1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-methyl-3,5-dinitrobenzamide?
The InChIKey is QPPKYDDUIZLYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5/c1-9-4-5-12(6-10(9)2)17-16(20)14-7-13(18(21)22)8-15(11(14)3)19(23)24/h4-8H,1-3H3,(H,17,20).
What are the key properties of N-(3,4-dimethylphenyl)-2-methyl-3,5-dinitrobenzamide?
N-(3,4-dimethylphenyl)-2-methyl-3,5-dinitrobenzamide has a molecular weight of 329.31 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-methyl-3,5-dinitrobenzamide is sourced from PubChem (CID 4630159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).