N-(3,4-dimethylphenyl)-2-methyl-3-nitrobenzamide

C16H16N2O3 — CID 5187625

IUPACN-(3,4-dimethylphenyl)-2-methyl-3-nitrobenzamide
SMILESCc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2C)cc1C
InChIInChI=1S/C16H16N2O3/c1-10-7-8-13(9-11(10)2)17-16(19)14-5-4-6-15(12(14)3)18(20)21/h4-9H,1-3H3,(H,17,19)
InChIKeyYPPHJRLDCHXWIL-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.77
Rot. Bonds3

About N-(3,4-dimethylphenyl)-2-methyl-3-nitrobenzamide

N-(3,4-dimethylphenyl)-2-methyl-3-nitrobenzamide (PubChem CID 5187625) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-methyl-3-nitrobenzamide
PubChem CID5187625
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC NameN-(3,4-dimethylphenyl)-2-methyl-3-nitrobenzamide
SMILESCc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2C)cc1C
InChIInChI=1S/C16H16N2O3/c1-10-7-8-13(9-11(10)2)17-16(19)14-5-4-6-15(12(14)3)18(20)21/h4-9H,1-3H3,(H,17,19)
InChIKeyYPPHJRLDCHXWIL-UHFFFAOYSA-N
XLogP3.77
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-methyl-N-[3-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3644824
N-(3-chloro-4-methylphenyl)-2-methyl-3-nitrobenzamide
CID 710986
2-methyl-N-(4-methylphenyl)-3-nitrobenzamide
CID 779960
N-(3,4-dimethylphenyl)-2-methyl-3,5-dinitrobenzamide
CID 4630159
N-(3-chlorophenyl)-2-methyl-3-nitrobenzamide
CID 803481
N-(3-bromophenyl)-2-methyl-3-nitrobenzamide
CID 799056
N-(3,4-dimethylphenyl)-2,3-dimethylbenzamide
CID 26593883
N-(3-formylphenyl)-2-methyl-3-nitrobenzamide
CID 106912464
2-methyl-N-(4-methylsulfanylphenyl)-3-nitrobenzamide
CID 42369775
N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide
CID 26864154
N-[4-(acetylcarbamothioylamino)phenyl]-2-methyl-3-nitrobenzamide
CID 5230071
2-[(3-methyl-4-nitrophenyl)carbamoyl]-6-nitrobenzoic acid
CID 4609006

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-methyl-3-nitrobenzamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-methyl-3-nitrobenzamide (CID 5187625) is N-(3,4-dimethylphenyl)-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-methyl-3-nitrobenzamide is Cc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2C)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-methyl-3-nitrobenzamide?
The InChIKey is YPPHJRLDCHXWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-10-7-8-13(9-11(10)2)17-16(19)14-5-4-6-15(12(14)3)18(20)21/h4-9H,1-3H3,(H,17,19).
What are the key properties of N-(3,4-dimethylphenyl)-2-methyl-3-nitrobenzamide?
N-(3,4-dimethylphenyl)-2-methyl-3-nitrobenzamide has a molecular weight of 284.31 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 5187625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).