N-[4-(dimethylcarbamoyl)phenyl]-3,5-dinitrobenzamide

C16H14N4O6 — CID 17231135

IUPACN-[4-(dimethylcarbamoyl)phenyl]-3,5-dinitrobenzamide
SMILESCN(C)C(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H14N4O6/c1-18(2)16(22)10-3-5-12(6-4-10)17-15(21)11-7-13(19(23)24)9-14(8-11)20(25)26/h3-9H,1-2H3,(H,17,21)
InChIKeyWEQJMKLDPXOJIV-UHFFFAOYSA-N
MW358.31 g/mol
LogP2.46
Rot. Bonds5

About N-[4-(dimethylcarbamoyl)phenyl]-3,5-dinitrobenzamide

N-[4-(dimethylcarbamoyl)phenyl]-3,5-dinitrobenzamide (PubChem CID 17231135) has the molecular formula C16H14N4O6 and a molecular weight of 358.31 g/mol. Its IUPAC name is N-[4-(dimethylcarbamoyl)phenyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[4-(dimethylcarbamoyl)phenyl]-3,5-dinitrobenzamide
PubChem CID17231135
Molecular FormulaC16H14N4O6
Molecular Weight358.31 g/mol
Exact Mass358.09
IUPAC NameN-[4-(dimethylcarbamoyl)phenyl]-3,5-dinitrobenzamide
SMILESCN(C)C(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H14N4O6/c1-18(2)16(22)10-3-5-12(6-4-10)17-15(21)11-7-13(19(23)24)9-14(8-11)20(25)26/h3-9H,1-2H3,(H,17,21)
InChIKeyWEQJMKLDPXOJIV-UHFFFAOYSA-N
XLogP2.46
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 ≤ 52.46
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,N-dimethyl-4-[(4-nitrobenzoyl)amino]benzamide
CID 4824063
N-[3-(dimethylcarbamoyl)phenyl]-3,5-dinitrobenzamide
CID 17231768
N-[4-(methylcarbamoyl)phenyl]-3,5-dinitrobenzamide
CID 26906332
N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 3094563
N-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]-3,5-dinitrobenzamide
CID 46760334
5-nitro-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 632339
N-(3,4-dimethylphenyl)-3,5-dinitrobenzamide
CID 5181913
2-methoxyethyl 4-[(3,5-dinitrobenzoyl)amino]benzoate
CID 19169304
3,5-dinitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 9097997
N-[4-(butan-2-ylcarbamoyl)phenyl]-3,5-dinitrobenzamide
CID 17201208
1-N,3-N-bis[4-[3-(diethylamino)propylcarbamoyl]phenyl]-5-nitrobenzene-1,3-dicarboxamide
CID 122202498
N-[4-(dimethylamino)phenyl]-3-nitrobenzamide
CID 870378

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylcarbamoyl)phenyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[4-(dimethylcarbamoyl)phenyl]-3,5-dinitrobenzamide (CID 17231135) is N-[4-(dimethylcarbamoyl)phenyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[4-(dimethylcarbamoyl)phenyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[4-(dimethylcarbamoyl)phenyl]-3,5-dinitrobenzamide is CN(C)C(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[4-(dimethylcarbamoyl)phenyl]-3,5-dinitrobenzamide?
The InChIKey is WEQJMKLDPXOJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O6/c1-18(2)16(22)10-3-5-12(6-4-10)17-15(21)11-7-13(19(23)24)9-14(8-11)20(25)26/h3-9H,1-2H3,(H,17,21).
What are the key properties of N-[4-(dimethylcarbamoyl)phenyl]-3,5-dinitrobenzamide?
N-[4-(dimethylcarbamoyl)phenyl]-3,5-dinitrobenzamide has a molecular weight of 358.31 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylcarbamoyl)phenyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 17231135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).