N-[(2-bromophenyl)methyl]-N-methyl-3,5-dinitrobenzamide

C15H12BrN3O5 — CID 32812242

IUPACN-[(2-bromophenyl)methyl]-N-methyl-3,5-dinitrobenzamide
SMILESCN(Cc1ccccc1Br)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C15H12BrN3O5/c1-17(9-10-4-2-3-5-14(10)16)15(20)11-6-12(18(21)22)8-13(7-11)19(23)24/h2-8H,9H2,1H3
InChIKeyWLUCMJLGIGQOIQ-UHFFFAOYSA-N
MW394.18 g/mol
LogP3.54
Rot. Bonds5

About N-[(2-bromophenyl)methyl]-N-methyl-3,5-dinitrobenzamide

N-[(2-bromophenyl)methyl]-N-methyl-3,5-dinitrobenzamide (PubChem CID 32812242) has the molecular formula C15H12BrN3O5 and a molecular weight of 394.18 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-N-methyl-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-N-methyl-3,5-dinitrobenzamide
PubChem CID32812242
Molecular FormulaC15H12BrN3O5
Molecular Weight394.18 g/mol
Exact Mass393.00
IUPAC NameN-[(2-bromophenyl)methyl]-N-methyl-3,5-dinitrobenzamide
SMILESCN(Cc1ccccc1Br)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C15H12BrN3O5/c1-17(9-10-4-2-3-5-14(10)16)15(20)11-6-12(18(21)22)8-13(7-11)19(23)24/h2-8H,9H2,1H3
InChIKeyWLUCMJLGIGQOIQ-UHFFFAOYSA-N
XLogP3.54
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.18
LogP ≤ 53.54
H-Bond Donors ≤ 50
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

methyl 3-[(2-bromophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate
CID 26555341
ethyl 3-[(2-bromophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate
CID 31215241
N-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide
CID 31215613
N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-3,5-dinitrobenzamide
CID 26896533
N-[(2-bromophenyl)methyl]-N-methyl-5-nitrofuran-2-carboxamide
CID 34867078
N-[(2-bromophenyl)methyl]-3,4-dihydroxy-N-methylbenzamide
CID 103955411
3-bromo-N-[(2-bromophenyl)methyl]-N,4-dimethylbenzamide
CID 81472236
N-methyl-N-[(2-methylphenyl)methyl]-4-nitrobenzamide
CID 27827757
N-[(2-bromophenyl)methyl]-4-imidazol-1-yl-N-methyl-3-nitrobenzamide
CID 39716474
N-[(2-bromophenyl)methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 43016133
3-N-[(2-bromophenyl)methyl]-3-N-methyl-5-nitrobenzene-1,3-diamine
CID 80794115
N-[(3-chlorophenyl)methyl]-N-methyl-3,5-dinitrobenzamide
CID 27795250

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-N-methyl-3,5-dinitrobenzamide?
The IUPAC name of N-[(2-bromophenyl)methyl]-N-methyl-3,5-dinitrobenzamide (CID 32812242) is N-[(2-bromophenyl)methyl]-N-methyl-3,5-dinitrobenzamide.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-N-methyl-3,5-dinitrobenzamide?
The canonical SMILES for N-[(2-bromophenyl)methyl]-N-methyl-3,5-dinitrobenzamide is CN(Cc1ccccc1Br)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-[(2-bromophenyl)methyl]-N-methyl-3,5-dinitrobenzamide?
The InChIKey is WLUCMJLGIGQOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O5/c1-17(9-10-4-2-3-5-14(10)16)15(20)11-6-12(18(21)22)8-13(7-11)19(23)24/h2-8H,9H2,1H3.
What are the key properties of N-[(2-bromophenyl)methyl]-N-methyl-3,5-dinitrobenzamide?
N-[(2-bromophenyl)methyl]-N-methyl-3,5-dinitrobenzamide has a molecular weight of 394.18 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-N-methyl-3,5-dinitrobenzamide is sourced from PubChem (CID 32812242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).