N-(4-hydroxy-2,5-dimethylphenyl)-3,5-dinitrobenzamide

C15H13N3O6 — CID 5120754

IUPACN-(4-hydroxy-2,5-dimethylphenyl)-3,5-dinitrobenzamide
SMILESCc1cc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(C)cc1O
InChIInChI=1S/C15H13N3O6/c1-8-4-14(19)9(2)3-13(8)16-15(20)10-5-11(17(21)22)7-12(6-10)18(23)24/h3-7,19H,1-2H3,(H,16,20)
InChIKeyMFZICIHGDUGFKR-UHFFFAOYSA-N
MW331.28 g/mol
LogP3.08
Rot. Bonds4

About N-(4-hydroxy-2,5-dimethylphenyl)-3,5-dinitrobenzamide

N-(4-hydroxy-2,5-dimethylphenyl)-3,5-dinitrobenzamide (PubChem CID 5120754) has the molecular formula C15H13N3O6 and a molecular weight of 331.28 g/mol. Its IUPAC name is N-(4-hydroxy-2,5-dimethylphenyl)-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-(4-hydroxy-2,5-dimethylphenyl)-3,5-dinitrobenzamide
PubChem CID5120754
Molecular FormulaC15H13N3O6
Molecular Weight331.28 g/mol
Exact Mass331.08
IUPAC NameN-(4-hydroxy-2,5-dimethylphenyl)-3,5-dinitrobenzamide
SMILESCc1cc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(C)cc1O
InChIInChI=1S/C15H13N3O6/c1-8-4-14(19)9(2)3-13(8)16-15(20)10-5-11(17(21)22)7-12(6-10)18(23)24/h3-7,19H,1-2H3,(H,16,20)
InChIKeyMFZICIHGDUGFKR-UHFFFAOYSA-N
XLogP3.08
TPSA135.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', '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-[4-[4-[(3,5-dinitrobenzoyl)amino]-3-methylphenyl]-2-methylphenyl]-3,5-dinitrobenzamide
CID 3882039
1-N,3-N-bis(2,3-dimethylphenyl)-5-nitrobenzene-1,3-dicarboxamide
CID 3379154
3-chloro-N-(4-hydroxy-2,5-dimethylphenyl)-5-methylbenzamide
CID 106834998
methyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate
CID 869200
N-(3,4-dimethylphenyl)-3,5-dinitrobenzamide
CID 5181913
N-(4-hydroxy-2,5-dimethylphenyl)-3-methylbenzamide
CID 5120746
N-(5-hydroxy-2-methylphenyl)-4-nitrobenzamide
CID 141373878
methyl 3-[(2-hydroxy-4-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 9495576
N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 3094563
methyl 3-[(5-chloro-2-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 740228
N-(3-hydroxy-5-nitro-2-pyridinyl)-3,5-dinitrobenzamide
CID 110496009
1-N,3-N-bis(2-fluorophenyl)-5-nitrobenzene-1,3-dicarboxamide
CID 2873591

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-2,5-dimethylphenyl)-3,5-dinitrobenzamide?
The IUPAC name of N-(4-hydroxy-2,5-dimethylphenyl)-3,5-dinitrobenzamide (CID 5120754) is N-(4-hydroxy-2,5-dimethylphenyl)-3,5-dinitrobenzamide.
What is the SMILES notation for N-(4-hydroxy-2,5-dimethylphenyl)-3,5-dinitrobenzamide?
The canonical SMILES for N-(4-hydroxy-2,5-dimethylphenyl)-3,5-dinitrobenzamide is Cc1cc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(C)cc1O.
What is the InChIKey of N-(4-hydroxy-2,5-dimethylphenyl)-3,5-dinitrobenzamide?
The InChIKey is MFZICIHGDUGFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O6/c1-8-4-14(19)9(2)3-13(8)16-15(20)10-5-11(17(21)22)7-12(6-10)18(23)24/h3-7,19H,1-2H3,(H,16,20).
What are the key properties of N-(4-hydroxy-2,5-dimethylphenyl)-3,5-dinitrobenzamide?
N-(4-hydroxy-2,5-dimethylphenyl)-3,5-dinitrobenzamide has a molecular weight of 331.28 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-2,5-dimethylphenyl)-3,5-dinitrobenzamide is sourced from PubChem (CID 5120754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).