N-benzyl-4-chloro-N-methyl-3,5-dinitrobenzamide

C15H12ClN3O5 — CID 4633771

IUPACN-benzyl-4-chloro-N-methyl-3,5-dinitrobenzamide
SMILESCN(Cc1ccccc1)C(=O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12ClN3O5/c1-17(9-10-5-3-2-4-6-10)15(20)11-7-12(18(21)22)14(16)13(8-11)19(23)24/h2-8H,9H2,1H3
InChIKeyCMQBZWIKVGWYGW-UHFFFAOYSA-N
MW349.73 g/mol
LogP3.43
Rot. Bonds5

About N-benzyl-4-chloro-N-methyl-3,5-dinitrobenzamide

N-benzyl-4-chloro-N-methyl-3,5-dinitrobenzamide (PubChem CID 4633771) has the molecular formula C15H12ClN3O5 and a molecular weight of 349.73 g/mol. Its IUPAC name is N-benzyl-4-chloro-N-methyl-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-benzyl-4-chloro-N-methyl-3,5-dinitrobenzamide
PubChem CID4633771
Molecular FormulaC15H12ClN3O5
Molecular Weight349.73 g/mol
Exact Mass349.05
IUPAC NameN-benzyl-4-chloro-N-methyl-3,5-dinitrobenzamide
SMILESCN(Cc1ccccc1)C(=O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12ClN3O5/c1-17(9-10-5-3-2-4-6-10)15(20)11-7-12(18(21)22)14(16)13(8-11)19(23)24/h2-8H,9H2,1H3
InChIKeyCMQBZWIKVGWYGW-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-benzyl-N,3-dimethyl-4-nitrobenzamide
CID 786991
4-amino-N-benzyl-N-methyl-2,6-dinitrobenzamide
CID 577524
N-[(2-chlorophenyl)methyl]-N,4-dimethyl-3,5-dinitrobenzamide
CID 27773993
N-[(3-chlorophenyl)methyl]-N,4-dimethyl-3-nitrobenzamide
CID 27795202
N-[(4-fluorophenyl)methyl]-N,4-dimethyl-3,5-dinitrobenzamide
CID 78770425
N-[(3-chlorophenyl)methyl]-N-methyl-3,5-dinitrobenzamide
CID 27795250
N-benzyl-4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-methylbenzamide
CID 27665732
3,5-diamino-N-benzyl-N-methylbenzamide
CID 61092300
ethyl 3-[benzyl(methyl)carbamoyl]-5-nitrobenzoate
CID 27665787
N,4-dimethyl-3,5-dinitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 31184802
4-[benzyl(methyl)amino]-3-nitrobenzamide
CID 4883612
4-anilino-N-methyl-3-nitro-N-(thiophen-3-ylmethyl)benzamide
CID 18117315

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-chloro-N-methyl-3,5-dinitrobenzamide?
The IUPAC name of N-benzyl-4-chloro-N-methyl-3,5-dinitrobenzamide (CID 4633771) is N-benzyl-4-chloro-N-methyl-3,5-dinitrobenzamide.
What is the SMILES notation for N-benzyl-4-chloro-N-methyl-3,5-dinitrobenzamide?
The canonical SMILES for N-benzyl-4-chloro-N-methyl-3,5-dinitrobenzamide is CN(Cc1ccccc1)C(=O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-benzyl-4-chloro-N-methyl-3,5-dinitrobenzamide?
The InChIKey is CMQBZWIKVGWYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O5/c1-17(9-10-5-3-2-4-6-10)15(20)11-7-12(18(21)22)14(16)13(8-11)19(23)24/h2-8H,9H2,1H3.
What are the key properties of N-benzyl-4-chloro-N-methyl-3,5-dinitrobenzamide?
N-benzyl-4-chloro-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-benzyl-4-chloro-N-methyl-3,5-dinitrobenzamide is sourced from PubChem (CID 4633771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).