N-(4-methylphenyl)-3,5-dinitrobenzamide

C14H11N3O5 — CID 3094563

IUPACN-(4-methylphenyl)-3,5-dinitrobenzamide
SMILESCc1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H11N3O5/c1-9-2-4-11(5-3-9)15-14(18)10-6-12(16(19)20)8-13(7-10)17(21)22/h2-8H,1H3,(H,15,18)
InChIKeyFDAJPLNEEWBDNX-UHFFFAOYSA-N
MW301.26 g/mol
LogP3.06
Rot. Bonds4

About N-(4-methylphenyl)-3,5-dinitrobenzamide

N-(4-methylphenyl)-3,5-dinitrobenzamide (PubChem CID 3094563) has the molecular formula C14H11N3O5 and a molecular weight of 301.26 g/mol. Its IUPAC name is N-(4-methylphenyl)-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-3,5-dinitrobenzamide
PubChem CID3094563
Molecular FormulaC14H11N3O5
Molecular Weight301.26 g/mol
Exact Mass301.07
IUPAC NameN-(4-methylphenyl)-3,5-dinitrobenzamide
SMILESCc1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H11N3O5/c1-9-2-4-11(5-3-9)15-14(18)10-6-12(16(19)20)8-13(7-10)17(21)22/h2-8H,1H3,(H,15,18)
InChIKeyFDAJPLNEEWBDNX-UHFFFAOYSA-N
XLogP3.06
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

ethyl 3-[(4-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 8760197
N-(3,4-dimethylphenyl)-3,5-dinitrobenzamide
CID 5181913
4-methyl-N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 19174835
N-[4-(methylcarbamoyl)phenyl]-3,5-dinitrobenzamide
CID 26906332
5-nitro-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 632339
N-[4-(dimethylcarbamoyl)phenyl]-3,5-dinitrobenzamide
CID 17231135
3,5-dinitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 9097997
N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3,5-dinitrobenzamide
CID 23764172
2-[(4-methylphenyl)carbamoyl]-4,6-dinitrophenolate
CID 7038048
3-methyl-N-[4-(4-nitrophenyl)phenyl]benzamide
CID 122714277
N-[4-[4-[(3,5-dinitrobenzoyl)amino]-3-methylphenyl]-2-methylphenyl]-3,5-dinitrobenzamide
CID 3882039
3-hydroxy-N-(4-methylphenyl)-4-nitrobenzamide
CID 17411476

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-3,5-dinitrobenzamide?
The IUPAC name of N-(4-methylphenyl)-3,5-dinitrobenzamide (CID 3094563) is N-(4-methylphenyl)-3,5-dinitrobenzamide.
What is the SMILES notation for N-(4-methylphenyl)-3,5-dinitrobenzamide?
The canonical SMILES for N-(4-methylphenyl)-3,5-dinitrobenzamide is Cc1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-(4-methylphenyl)-3,5-dinitrobenzamide?
The InChIKey is FDAJPLNEEWBDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O5/c1-9-2-4-11(5-3-9)15-14(18)10-6-12(16(19)20)8-13(7-10)17(21)22/h2-8H,1H3,(H,15,18).
What are the key properties of N-(4-methylphenyl)-3,5-dinitrobenzamide?
N-(4-methylphenyl)-3,5-dinitrobenzamide has a molecular weight of 301.26 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-3,5-dinitrobenzamide is sourced from PubChem (CID 3094563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).