2-methyl-N-(2-methyl-6-propan-2-ylphenyl)-3-nitrobenzamide

C18H20N2O3 — CID 957054

IUPAC2-methyl-N-(2-methyl-6-propan-2-ylphenyl)-3-nitrobenzamide
SMILESCc1cccc(C(C)C)c1NC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C18H20N2O3/c1-11(2)14-8-5-7-12(3)17(14)19-18(21)15-9-6-10-16(13(15)4)20(22)23/h5-11H,1-4H3,(H,19,21)
InChIKeyFXQMBQDQDFLYHB-UHFFFAOYSA-N
MW312.37 g/mol
LogP4.59
Rot. Bonds4

About 2-methyl-N-(2-methyl-6-propan-2-ylphenyl)-3-nitrobenzamide

2-methyl-N-(2-methyl-6-propan-2-ylphenyl)-3-nitrobenzamide (PubChem CID 957054) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-methyl-N-(2-methyl-6-propan-2-ylphenyl)-3-nitrobenzamide.

Molecular Properties

Compound Name2-methyl-N-(2-methyl-6-propan-2-ylphenyl)-3-nitrobenzamide
PubChem CID957054
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name2-methyl-N-(2-methyl-6-propan-2-ylphenyl)-3-nitrobenzamide
SMILESCc1cccc(C(C)C)c1NC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C18H20N2O3/c1-11(2)14-8-5-7-12(3)17(14)19-18(21)15-9-6-10-16(13(15)4)20(22)23/h5-11H,1-4H3,(H,19,21)
InChIKeyFXQMBQDQDFLYHB-UHFFFAOYSA-N
XLogP4.59
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 54.59
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

N-(2-methyl-6-propan-2-ylphenyl)-2,4-dinitrobenzamide
CID 3565991
N-(2-methyl-6-propan-2-ylphenyl)-5-nitrothiophene-2-carboxamide
CID 26218909
3-chloro-N-(2-methyl-6-propan-2-ylphenyl)-4-nitrobenzamide
CID 840735
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-methyl-3-nitrobenzamide
CID 4785770
2-methyl-N-[3-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3644824
N-(2-nitro-6-propan-2-ylphenyl)acetamide
CID 45074590
N-hydroxy-2-methyl-3-nitrobenzamide
CID 24690706
2-methyl-N-(4-methylphenyl)-3-nitrobenzamide
CID 779960
N-(3,4-dimethylphenyl)-2-methyl-3-nitrobenzamide
CID 5187625
2-methyl-3-nitro-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 34567735
N-(2-methyl-6-propan-2-ylphenyl)-3-(2-nitroanilino)propanamide
CID 16962812
methyl 2-[(2-methyl-3-nitrobenzoyl)amino]propanoate
CID 60638962

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-methyl-6-propan-2-ylphenyl)-3-nitrobenzamide?
The IUPAC name of 2-methyl-N-(2-methyl-6-propan-2-ylphenyl)-3-nitrobenzamide (CID 957054) is 2-methyl-N-(2-methyl-6-propan-2-ylphenyl)-3-nitrobenzamide.
What is the SMILES notation for 2-methyl-N-(2-methyl-6-propan-2-ylphenyl)-3-nitrobenzamide?
The canonical SMILES for 2-methyl-N-(2-methyl-6-propan-2-ylphenyl)-3-nitrobenzamide is Cc1cccc(C(C)C)c1NC(=O)c1cccc([N+](=O)[O-])c1C.
What is the InChIKey of 2-methyl-N-(2-methyl-6-propan-2-ylphenyl)-3-nitrobenzamide?
The InChIKey is FXQMBQDQDFLYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-11(2)14-8-5-7-12(3)17(14)19-18(21)15-9-6-10-16(13(15)4)20(22)23/h5-11H,1-4H3,(H,19,21).
What are the key properties of 2-methyl-N-(2-methyl-6-propan-2-ylphenyl)-3-nitrobenzamide?
2-methyl-N-(2-methyl-6-propan-2-ylphenyl)-3-nitrobenzamide has a molecular weight of 312.37 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2-methyl-6-propan-2-ylphenyl)-3-nitrobenzamide is sourced from PubChem (CID 957054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).