N-(3-bromo-4-methoxyphenyl)-3,5-dinitrobenzamide

C14H10BrN3O6 — CID 3548718

IUPACN-(3-bromo-4-methoxyphenyl)-3,5-dinitrobenzamide
SMILESCOc1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1Br
InChIInChI=1S/C14H10BrN3O6/c1-24-13-3-2-9(6-12(13)15)16-14(19)8-4-10(17(20)21)7-11(5-8)18(22)23/h2-7H,1H3,(H,16,19)
InChIKeyHZZSTUHRCJBSFW-UHFFFAOYSA-N
MW396.15 g/mol
LogP3.53
Rot. Bonds5

About N-(3-bromo-4-methoxyphenyl)-3,5-dinitrobenzamide

N-(3-bromo-4-methoxyphenyl)-3,5-dinitrobenzamide (PubChem CID 3548718) has the molecular formula C14H10BrN3O6 and a molecular weight of 396.15 g/mol. Its IUPAC name is N-(3-bromo-4-methoxyphenyl)-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-(3-bromo-4-methoxyphenyl)-3,5-dinitrobenzamide
PubChem CID3548718
Molecular FormulaC14H10BrN3O6
Molecular Weight396.15 g/mol
Exact Mass394.98
IUPAC NameN-(3-bromo-4-methoxyphenyl)-3,5-dinitrobenzamide
SMILESCOc1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1Br
InChIInChI=1S/C14H10BrN3O6/c1-24-13-3-2-9(6-12(13)15)16-14(19)8-4-10(17(20)21)7-11(5-8)18(22)23/h2-7H,1H3,(H,16,19)
InChIKeyHZZSTUHRCJBSFW-UHFFFAOYSA-N
XLogP3.53
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.15
LogP ≤ 53.53
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-bromo-4-methoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 3533545
methyl 3-[(3-chloro-4-methoxyphenyl)carbamoyl]-5-nitrobenzoate
CID 2590771
N-(3,4-dimethoxyphenyl)-3-nitrobenzamide
CID 822743
N-(3,4-dimethylphenyl)-3,5-dinitrobenzamide
CID 5181913
N-(3-hydroxy-4-methoxyphenyl)-4-nitrobenzamide
CID 7478754
N-(3-bromo-4-methoxyphenyl)pyridine-4-carboxamide
CID 110776808
N-(4-methoxy-3-nitrophenyl)-3-nitrobenzamide
CID 2307230
methyl 3-[[3-(difluoromethoxy)-4-methoxyphenyl]carbamoyl]-5-nitrobenzoate
CID 38082437
N-(3-amino-4-methoxyphenyl)-3-nitrobenzamide
CID 43599838
3-bromo-4-methoxy-N'-(3-nitrobenzoyl)benzohydrazide
CID 4654337
N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 3094563
N-(3-bromo-4-methoxyphenyl)-3-chloro-4-methoxybenzamide
CID 3529705

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-methoxyphenyl)-3,5-dinitrobenzamide?
The IUPAC name of N-(3-bromo-4-methoxyphenyl)-3,5-dinitrobenzamide (CID 3548718) is N-(3-bromo-4-methoxyphenyl)-3,5-dinitrobenzamide.
What is the SMILES notation for N-(3-bromo-4-methoxyphenyl)-3,5-dinitrobenzamide?
The canonical SMILES for N-(3-bromo-4-methoxyphenyl)-3,5-dinitrobenzamide is COc1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1Br.
What is the InChIKey of N-(3-bromo-4-methoxyphenyl)-3,5-dinitrobenzamide?
The InChIKey is HZZSTUHRCJBSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O6/c1-24-13-3-2-9(6-12(13)15)16-14(19)8-4-10(17(20)21)7-11(5-8)18(22)23/h2-7H,1H3,(H,16,19).
What are the key properties of N-(3-bromo-4-methoxyphenyl)-3,5-dinitrobenzamide?
N-(3-bromo-4-methoxyphenyl)-3,5-dinitrobenzamide has a molecular weight of 396.15 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-methoxyphenyl)-3,5-dinitrobenzamide is sourced from PubChem (CID 3548718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).