N-(2-methyl-6-propan-2-ylphenyl)-2,4-dinitrobenzamide

C17H17N3O5 — CID 3565991

IUPACN-(2-methyl-6-propan-2-ylphenyl)-2,4-dinitrobenzamide
SMILESCc1cccc(C(C)C)c1NC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O5/c1-10(2)13-6-4-5-11(3)16(13)18-17(21)14-8-7-12(19(22)23)9-15(14)20(24)25/h4-10H,1-3H3,(H,18,21)
InChIKeyJMANYBYUNCAVNU-UHFFFAOYSA-N
MW343.34 g/mol
LogP4.19
Rot. Bonds5

About N-(2-methyl-6-propan-2-ylphenyl)-2,4-dinitrobenzamide

N-(2-methyl-6-propan-2-ylphenyl)-2,4-dinitrobenzamide (PubChem CID 3565991) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is N-(2-methyl-6-propan-2-ylphenyl)-2,4-dinitrobenzamide.

Molecular Properties

Compound NameN-(2-methyl-6-propan-2-ylphenyl)-2,4-dinitrobenzamide
PubChem CID3565991
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC NameN-(2-methyl-6-propan-2-ylphenyl)-2,4-dinitrobenzamide
SMILESCc1cccc(C(C)C)c1NC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O5/c1-10(2)13-6-4-5-11(3)16(13)18-17(21)14-8-7-12(19(22)23)9-15(14)20(24)25/h4-10H,1-3H3,(H,18,21)
InChIKeyJMANYBYUNCAVNU-UHFFFAOYSA-N
XLogP4.19
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 54.19
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

2-methyl-N-(2-methyl-6-propan-2-ylphenyl)-3-nitrobenzamide
CID 957054
N-(4-hydroxy-2,6-dimethylphenyl)-2,4-dinitrobenzamide
CID 5120392
3-chloro-N-(2-methyl-6-propan-2-ylphenyl)-4-nitrobenzamide
CID 840735
(2R)-N-(2-methyl-6-propan-2-ylphenyl)-2-(4-nitrophenoxy)propanamide
CID 7816896
N-[2,6-di(propan-2-yl)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9344586
N-(2-methyl-6-propan-2-ylphenyl)-5-nitrothiophene-2-carboxamide
CID 26218909
N-naphthalen-2-yl-2,4-dinitrobenzamide
CID 3090080
N-[2,6-di(propan-2-yl)phenyl]acetamide;N-[4-nitro-2,6-di(propan-2-yl)phenyl]acetamide
CID 158896077
2,4-dimethoxy-N-(2-methyl-6-propan-2-ylphenyl)benzamide
CID 844817
4-imidazol-1-yl-N-(2-methyl-6-propan-2-ylphenyl)-3-nitrobenzamide
CID 112789062
N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 729062
N-(2-methyl-6-propan-2-ylphenyl)-4-nitrobenzenesulfonamide
CID 898813

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-6-propan-2-ylphenyl)-2,4-dinitrobenzamide?
The IUPAC name of N-(2-methyl-6-propan-2-ylphenyl)-2,4-dinitrobenzamide (CID 3565991) is N-(2-methyl-6-propan-2-ylphenyl)-2,4-dinitrobenzamide.
What is the SMILES notation for N-(2-methyl-6-propan-2-ylphenyl)-2,4-dinitrobenzamide?
The canonical SMILES for N-(2-methyl-6-propan-2-ylphenyl)-2,4-dinitrobenzamide is Cc1cccc(C(C)C)c1NC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-(2-methyl-6-propan-2-ylphenyl)-2,4-dinitrobenzamide?
The InChIKey is JMANYBYUNCAVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5/c1-10(2)13-6-4-5-11(3)16(13)18-17(21)14-8-7-12(19(22)23)9-15(14)20(24)25/h4-10H,1-3H3,(H,18,21).
What are the key properties of N-(2-methyl-6-propan-2-ylphenyl)-2,4-dinitrobenzamide?
N-(2-methyl-6-propan-2-ylphenyl)-2,4-dinitrobenzamide has a molecular weight of 343.34 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-6-propan-2-ylphenyl)-2,4-dinitrobenzamide is sourced from PubChem (CID 3565991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).