N-acetyl-3,5-dinitrobenzamide

C9H7N3O6 — CID 142668942

IUPACN-acetyl-3,5-dinitrobenzamide
SMILESCC(=O)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C9H7N3O6/c1-5(13)10-9(14)6-2-7(11(15)16)4-8(3-6)12(17)18/h2-4H,1H3,(H,10,13,14)
InChIKeyHRMGJMRTYMVUSZ-UHFFFAOYSA-N
MW253.17 g/mol
LogP0.78
Rot. Bonds3

About N-acetyl-3,5-dinitrobenzamide

N-acetyl-3,5-dinitrobenzamide (PubChem CID 142668942) has the molecular formula C9H7N3O6 and a molecular weight of 253.17 g/mol. Its IUPAC name is N-acetyl-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-acetyl-3,5-dinitrobenzamide
PubChem CID142668942
Molecular FormulaC9H7N3O6
Molecular Weight253.17 g/mol
Exact Mass253.03
IUPAC NameN-acetyl-3,5-dinitrobenzamide
SMILESCC(=O)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C9H7N3O6/c1-5(13)10-9(14)6-2-7(11(15)16)4-8(3-6)12(17)18/h2-4H,1H3,(H,10,13,14)
InChIKeyHRMGJMRTYMVUSZ-UHFFFAOYSA-N
XLogP0.78
TPSA132.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.17
LogP ≤ 50.78
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

(3,5-dinitrobenzoyl)carbamodithioic acid
CID 51059464
N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
CID 4600343
N-methylsulfonyl-3,5-dinitrobenzamide
CID 90139670
N-[(2S)-2-amino-4,4-dimethylpentanoyl]-3,5-dinitrobenzamide
CID 154258479
N-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide
CID 4148153
N-[4-(methylcarbamoyl)phenyl]-3,5-dinitrobenzamide
CID 26906332
N-[[(3-nitrobenzoyl)amino]carbamothioyl]acetamide
CID 3548289
3,5-dinitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 4629752
1-[(3,5-dinitrobenzoyl)amino]-3-ethylthiourea
CID 155560704
N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 3094563
N-(2-methylbutan-2-yl)-3,5-dinitrobenzamide
CID 7994128
methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]propanoate
CID 14178530

Frequently Asked Questions

What is the IUPAC name of N-acetyl-3,5-dinitrobenzamide?
The IUPAC name of N-acetyl-3,5-dinitrobenzamide (CID 142668942) is N-acetyl-3,5-dinitrobenzamide.
What is the SMILES notation for N-acetyl-3,5-dinitrobenzamide?
The canonical SMILES for N-acetyl-3,5-dinitrobenzamide is CC(=O)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-acetyl-3,5-dinitrobenzamide?
The InChIKey is HRMGJMRTYMVUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O6/c1-5(13)10-9(14)6-2-7(11(15)16)4-8(3-6)12(17)18/h2-4H,1H3,(H,10,13,14).
What are the key properties of N-acetyl-3,5-dinitrobenzamide?
N-acetyl-3,5-dinitrobenzamide has a molecular weight of 253.17 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-3,5-dinitrobenzamide is sourced from PubChem (CID 142668942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).