3,4,5-trimethoxy-N-(2-methyl-6-nitrophenyl)benzamide

C17H18N2O6 — CID 45051049

IUPAC3,4,5-trimethoxy-N-(2-methyl-6-nitrophenyl)benzamide
SMILESCOc1cc(C(=O)Nc2c(C)cccc2[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C17H18N2O6/c1-10-6-5-7-12(19(21)22)15(10)18-17(20)11-8-13(23-2)16(25-4)14(9-11)24-3/h5-9H,1-4H3,(H,18,20)
InChIKeyVSPBAIONAJQJIS-UHFFFAOYSA-N
MW346.34 g/mol
LogP3.18
Rot. Bonds6

About 3,4,5-trimethoxy-N-(2-methyl-6-nitrophenyl)benzamide

3,4,5-trimethoxy-N-(2-methyl-6-nitrophenyl)benzamide (PubChem CID 45051049) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-(2-methyl-6-nitrophenyl)benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-(2-methyl-6-nitrophenyl)benzamide
PubChem CID45051049
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Name3,4,5-trimethoxy-N-(2-methyl-6-nitrophenyl)benzamide
SMILESCOc1cc(C(=O)Nc2c(C)cccc2[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C17H18N2O6/c1-10-6-5-7-12(19(21)22)15(10)18-17(20)11-8-13(23-2)16(25-4)14(9-11)24-3/h5-9H,1-4H3,(H,18,20)
InChIKeyVSPBAIONAJQJIS-UHFFFAOYSA-N
XLogP3.18
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-nitrophenyl)benzamide
CID 4188986
3,4,5-trimethoxy-N-(4-methoxy-3-nitrophenyl)benzamide
CID 17101962
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 7706297
3,4-dimethoxy-5-nitro-N-phenylbenzamide
CID 19743065
3,4,5-trimethoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 5172590
6-methoxy-N-(2-methyl-6-nitrophenyl)pyrimidine-4-carboxamide
CID 121167331
N-(2-ethyl-6-methylphenyl)-4-methoxy-3-nitrobenzamide
CID 717977
3,4,5-trimethoxy-N-[(2-nitrophenyl)carbamothioyl]benzamide
CID 2896473
3,4,5-trimethoxy-N-[2-nitro-4-(3,4,5-trimethoxyphenyl)phenyl]benzamide
CID 56945197
N-[(2,6-dimethylphenyl)carbamoyl]-2,6-dimethoxy-3-nitrobenzamide
CID 2800381
3,4,5-trimethoxy-N-[3-[(3,4,5-trimethoxybenzoyl)amino]phenyl]benzamide
CID 4578304
N-(4-methoxy-3,5-dinitrophenyl)-3,4-dimethylbenzamide
CID 17050362

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-(2-methyl-6-nitrophenyl)benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-(2-methyl-6-nitrophenyl)benzamide (CID 45051049) is 3,4,5-trimethoxy-N-(2-methyl-6-nitrophenyl)benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-(2-methyl-6-nitrophenyl)benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-(2-methyl-6-nitrophenyl)benzamide is COc1cc(C(=O)Nc2c(C)cccc2[N+](=O)[O-])cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-(2-methyl-6-nitrophenyl)benzamide?
The InChIKey is VSPBAIONAJQJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6/c1-10-6-5-7-12(19(21)22)15(10)18-17(20)11-8-13(23-2)16(25-4)14(9-11)24-3/h5-9H,1-4H3,(H,18,20).
What are the key properties of 3,4,5-trimethoxy-N-(2-methyl-6-nitrophenyl)benzamide?
3,4,5-trimethoxy-N-(2-methyl-6-nitrophenyl)benzamide has a molecular weight of 346.34 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-(2-methyl-6-nitrophenyl)benzamide is sourced from PubChem (CID 45051049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).