N-[3-[acetyl(methyl)amino]phenyl]-3,5-dinitrobenzamide

C16H14N4O6 — CID 46761797

IUPACN-[3-[acetyl(methyl)amino]phenyl]-3,5-dinitrobenzamide
SMILESCC(=O)N(C)c1cccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H14N4O6/c1-10(21)18(2)13-5-3-4-12(8-13)17-16(22)11-6-14(19(23)24)9-15(7-11)20(25)26/h3-9H,1-2H3,(H,17,22)
InChIKeyHSWHPHNVWCHPMB-UHFFFAOYSA-N
MW358.31 g/mol
LogP2.74
Rot. Bonds5

About N-[3-[acetyl(methyl)amino]phenyl]-3,5-dinitrobenzamide

N-[3-[acetyl(methyl)amino]phenyl]-3,5-dinitrobenzamide (PubChem CID 46761797) has the molecular formula C16H14N4O6 and a molecular weight of 358.31 g/mol. Its IUPAC name is N-[3-[acetyl(methyl)amino]phenyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[3-[acetyl(methyl)amino]phenyl]-3,5-dinitrobenzamide
PubChem CID46761797
Molecular FormulaC16H14N4O6
Molecular Weight358.31 g/mol
Exact Mass358.09
IUPAC NameN-[3-[acetyl(methyl)amino]phenyl]-3,5-dinitrobenzamide
SMILESCC(=O)N(C)c1cccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H14N4O6/c1-10(21)18(2)13-5-3-4-12(8-13)17-16(22)11-6-14(19(23)24)9-15(7-11)20(25)26/h3-9H,1-2H3,(H,17,22)
InChIKeyHSWHPHNVWCHPMB-UHFFFAOYSA-N
XLogP2.74
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.31
LogP ≤ 52.74
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-[3-[acetyl(methyl)amino]phenyl]-4-nitrobenzamide
CID 46761786
N-[3-[acetyl(methyl)amino]phenyl]-2-methyl-4-nitrobenzamide
CID 71985798
N-[3-(dimethylcarbamoyl)phenyl]-3,5-dinitrobenzamide
CID 17231768
N-[3-[acetyl(methyl)amino]phenyl]-4-fluorobenzamide
CID 46761784
(E)-N-[3-[acetyl(methyl)amino]phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 46761992
N-[3-(tert-butylcarbamoyl)phenyl]-3,5-dinitrobenzamide
CID 28639375
N-[4-[acetyl(methyl)amino]phenyl]-4-nitrobenzamide
CID 675941
5-nitro-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 632339
N-[3-[acetyl(methyl)amino]phenyl]-2-chlorobenzamide
CID 46761791
3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
CID 45052608
N-[4-(dimethylcarbamoyl)phenyl]-3,5-dinitrobenzamide
CID 17231135
N-[4-(dimethylamino)phenyl]-3-nitrobenzamide
CID 870378

Frequently Asked Questions

What is the IUPAC name of N-[3-[acetyl(methyl)amino]phenyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[3-[acetyl(methyl)amino]phenyl]-3,5-dinitrobenzamide (CID 46761797) is N-[3-[acetyl(methyl)amino]phenyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[3-[acetyl(methyl)amino]phenyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[3-[acetyl(methyl)amino]phenyl]-3,5-dinitrobenzamide is CC(=O)N(C)c1cccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[3-[acetyl(methyl)amino]phenyl]-3,5-dinitrobenzamide?
The InChIKey is HSWHPHNVWCHPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O6/c1-10(21)18(2)13-5-3-4-12(8-13)17-16(22)11-6-14(19(23)24)9-15(7-11)20(25)26/h3-9H,1-2H3,(H,17,22).
What are the key properties of N-[3-[acetyl(methyl)amino]phenyl]-3,5-dinitrobenzamide?
N-[3-[acetyl(methyl)amino]phenyl]-3,5-dinitrobenzamide has a molecular weight of 358.31 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[acetyl(methyl)amino]phenyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 46761797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).