N-(2,2-dimethoxyethyl)-N-methyl-3,5-dinitrobenzamide

C12H15N3O7 — CID 3422148

IUPACN-(2,2-dimethoxyethyl)-N-methyl-3,5-dinitrobenzamide
SMILESCOC(CN(C)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)OC
InChIInChI=1S/C12H15N3O7/c1-13(7-11(21-2)22-3)12(16)8-4-9(14(17)18)6-10(5-8)15(19)20/h4-6,11H,7H2,1-3H3
InChIKeyAATAJTKBGMFEHM-UHFFFAOYSA-N
MW313.27 g/mol
LogP1.19
Rot. Bonds7

About N-(2,2-dimethoxyethyl)-N-methyl-3,5-dinitrobenzamide

N-(2,2-dimethoxyethyl)-N-methyl-3,5-dinitrobenzamide (PubChem CID 3422148) has the molecular formula C12H15N3O7 and a molecular weight of 313.27 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-N-methyl-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-N-methyl-3,5-dinitrobenzamide
PubChem CID3422148
Molecular FormulaC12H15N3O7
Molecular Weight313.27 g/mol
Exact Mass313.09
IUPAC NameN-(2,2-dimethoxyethyl)-N-methyl-3,5-dinitrobenzamide
SMILESCOC(CN(C)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)OC
InChIInChI=1S/C12H15N3O7/c1-13(7-11(21-2)22-3)12(16)8-4-9(14(17)18)6-10(5-8)15(19)20/h4-6,11H,7H2,1-3H3
InChIKeyAATAJTKBGMFEHM-UHFFFAOYSA-N
XLogP1.19
TPSA125.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,2-dimethoxyethyl)-4-methoxy-N-methyl-3-nitrobenzamide
CID 3347194
3-methoxy-N,N-dimethyl-5-nitrobenzamide
CID 59352996
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3,5-dinitrobenzamide
CID 26726400
4-(chloromethyl)-N-(2,2-dimethoxyethyl)-N-methylbenzamide
CID 169090050
methyl 4-[(3-chloro-5-nitrobenzoyl)-methylamino]butanoate
CID 78994174
3-hydroxy-N,N-dimethyl-5-nitrobenzamide
CID 124705788
2-[methyl-[3-(methylcarbamoyl)-5-nitrobenzoyl]amino]acetic acid
CID 121013199
N-[(2-bromophenyl)methyl]-N-methyl-3,5-dinitrobenzamide
CID 32812242
N-(3-aminopropyl)-3-chloro-N-methyl-5-nitrobenzamide
CID 81482902
2-fluoro-N,3-dimethyl-N-(2-methylpropyl)-5-nitrobenzamide
CID 103297123
3-bromo-N-(5-bromopentyl)-N-methyl-5-nitrobenzamide
CID 107206206
N-(2-cyanoethyl)-N,3-dimethyl-5-nitrobenzamide
CID 113227352

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-N-methyl-3,5-dinitrobenzamide?
The IUPAC name of N-(2,2-dimethoxyethyl)-N-methyl-3,5-dinitrobenzamide (CID 3422148) is N-(2,2-dimethoxyethyl)-N-methyl-3,5-dinitrobenzamide.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-N-methyl-3,5-dinitrobenzamide?
The canonical SMILES for N-(2,2-dimethoxyethyl)-N-methyl-3,5-dinitrobenzamide is COC(CN(C)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)OC.
What is the InChIKey of N-(2,2-dimethoxyethyl)-N-methyl-3,5-dinitrobenzamide?
The InChIKey is AATAJTKBGMFEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O7/c1-13(7-11(21-2)22-3)12(16)8-4-9(14(17)18)6-10(5-8)15(19)20/h4-6,11H,7H2,1-3H3.
What are the key properties of N-(2,2-dimethoxyethyl)-N-methyl-3,5-dinitrobenzamide?
N-(2,2-dimethoxyethyl)-N-methyl-3,5-dinitrobenzamide has a molecular weight of 313.27 g/mol, XLogP of 1.19, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-N-methyl-3,5-dinitrobenzamide is sourced from PubChem (CID 3422148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).