N-[(3-chlorophenyl)methyl]-N-methyl-3,5-dinitrobenzamide

C15H12ClN3O5 — CID 27795250

IUPACN-[(3-chlorophenyl)methyl]-N-methyl-3,5-dinitrobenzamide
SMILESCN(Cc1cccc(Cl)c1)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C15H12ClN3O5/c1-17(9-10-3-2-4-12(16)5-10)15(20)11-6-13(18(21)22)8-14(7-11)19(23)24/h2-8H,9H2,1H3
InChIKeyUTRAFKOAJMBADL-UHFFFAOYSA-N
MW349.73 g/mol
LogP3.43
Rot. Bonds5

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

N-[(3-chlorophenyl)methyl]-N-methyl-3,5-dinitrobenzamide (PubChem CID 27795250) has the molecular formula C15H12ClN3O5 and a molecular weight of 349.73 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-N-methyl-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-N-methyl-3,5-dinitrobenzamide
PubChem CID27795250
Molecular FormulaC15H12ClN3O5
Molecular Weight349.73 g/mol
Exact Mass349.05
IUPAC NameN-[(3-chlorophenyl)methyl]-N-methyl-3,5-dinitrobenzamide
SMILESCN(Cc1cccc(Cl)c1)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C15H12ClN3O5/c1-17(9-10-3-2-4-12(16)5-10)15(20)11-6-13(18(21)22)8-14(7-11)19(23)24/h2-8H,9H2,1H3
InChIKeyUTRAFKOAJMBADL-UHFFFAOYSA-N
XLogP3.43
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.73
LogP ≤ 53.43
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

N-[(3-chlorophenyl)methyl]-N,4-dimethyl-3-nitrobenzamide
CID 27795202
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3,5-dinitrobenzamide
CID 26726400
N-benzyl-4-chloro-N-methyl-3,5-dinitrobenzamide
CID 4633771
ethyl 3-[benzyl(methyl)carbamoyl]-5-nitrobenzoate
CID 27665787
N-[(3-chlorophenyl)methyl]-N-methyl-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 18112545
3-bromo-4-chloro-N-[(3-chlorophenyl)methyl]-N-methylbenzamide
CID 107999288
6-chloro-N-methyl-N-[(3-nitrophenyl)methyl]pyridine-2-carboxamide
CID 62234937
N-[(3-chlorophenyl)methyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide
CID 18080018
ethyl 3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate
CID 27795448
N-[(3-chlorophenyl)methyl]-N-methyl-4-pyrrol-1-ylbenzamide
CID 24545195
3-acetamido-N-[(3-chlorophenyl)methyl]-N-methylbenzamide
CID 27795286
N-[(2-bromophenyl)methyl]-N-methyl-3,5-dinitrobenzamide
CID 32812242

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-N-methyl-3,5-dinitrobenzamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-N-methyl-3,5-dinitrobenzamide (CID 27795250) is N-[(3-chlorophenyl)methyl]-N-methyl-3,5-dinitrobenzamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-N-methyl-3,5-dinitrobenzamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-N-methyl-3,5-dinitrobenzamide is CN(Cc1cccc(Cl)c1)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-N-methyl-3,5-dinitrobenzamide?
The InChIKey is UTRAFKOAJMBADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O5/c1-17(9-10-3-2-4-12(16)5-10)15(20)11-6-13(18(21)22)8-14(7-11)19(23)24/h2-8H,9H2,1H3.
What are the key properties of N-[(3-chlorophenyl)methyl]-N-methyl-3,5-dinitrobenzamide?
N-[(3-chlorophenyl)methyl]-N-methyl-3,5-dinitrobenzamide has a molecular weight of 349.73 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-N-methyl-3,5-dinitrobenzamide is sourced from PubChem (CID 27795250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).