N-[(2-chlorophenyl)methyl]-N,4-dimethyl-3,5-dinitrobenzamide

C16H14ClN3O5 — CID 27773993

IUPACN-[(2-chlorophenyl)methyl]-N,4-dimethyl-3,5-dinitrobenzamide
SMILESCc1c([N+](=O)[O-])cc(C(=O)N(C)Cc2ccccc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14ClN3O5/c1-10-14(19(22)23)7-12(8-15(10)20(24)25)16(21)18(2)9-11-5-3-4-6-13(11)17/h3-8H,9H2,1-2H3
InChIKeyYWTCIQWLCLEBPZ-UHFFFAOYSA-N
MW363.76 g/mol
LogP3.74
Rot. Bonds5

About N-[(2-chlorophenyl)methyl]-N,4-dimethyl-3,5-dinitrobenzamide

N-[(2-chlorophenyl)methyl]-N,4-dimethyl-3,5-dinitrobenzamide (PubChem CID 27773993) has the molecular formula C16H14ClN3O5 and a molecular weight of 363.76 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-N,4-dimethyl-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-N,4-dimethyl-3,5-dinitrobenzamide
PubChem CID27773993
Molecular FormulaC16H14ClN3O5
Molecular Weight363.76 g/mol
Exact Mass363.06
IUPAC NameN-[(2-chlorophenyl)methyl]-N,4-dimethyl-3,5-dinitrobenzamide
SMILESCc1c([N+](=O)[O-])cc(C(=O)N(C)Cc2ccccc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14ClN3O5/c1-10-14(19(22)23)7-12(8-15(10)20(24)25)16(21)18(2)9-11-5-3-4-6-13(11)17/h3-8H,9H2,1-2H3
InChIKeyYWTCIQWLCLEBPZ-UHFFFAOYSA-N
XLogP3.74
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.76
LogP ≤ 53.74
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'}

Analyze N-[(2-chlorophenyl)methyl]-N,4-dimethyl-3,5-dinitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(azepan-1-yl)-N-[(2-chlorophenyl)methyl]-N-methyl-3-nitrobenzamide
CID 7494622
N-benzyl-4-chloro-N-methyl-3,5-dinitrobenzamide
CID 4633771
N-[(2-chloro-5-nitrophenyl)methyl]-N,4-dimethyl-3-nitrobenzamide
CID 51258327
N-[(4-fluorophenyl)methyl]-N,4-dimethyl-3,5-dinitrobenzamide
CID 78770425
N-[(2-chloro-5-nitrophenyl)methyl]-N,2-dimethyl-3,5-dinitrobenzamide
CID 78825891
3-amino-N-[(2-chlorophenyl)methyl]-N,4-dimethylbenzamide
CID 60937650
N,4-dimethyl-3,5-dinitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 31184802
N-[(2-methoxyphenyl)methyl]-N,4-dimethyl-3-nitrobenzamide
CID 27824435
N-[(2-chlorophenyl)methyl]-4-ethoxy-5-methoxy-N-methyl-2-nitrobenzamide
CID 35538420
N-[(2-bromophenyl)methyl]-N-methyl-3,5-dinitrobenzamide
CID 32812242
N-[(2-chlorophenyl)methyl]-N-methylthiophene-3-carboxamide
CID 78802983
N-[(2-chloro-5-nitrophenyl)methyl]-1-[(2-chlorophenyl)methyl]-N-methylpyrazole-4-carboxamide
CID 134016077

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-N,4-dimethyl-3,5-dinitrobenzamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-N,4-dimethyl-3,5-dinitrobenzamide (CID 27773993) is N-[(2-chlorophenyl)methyl]-N,4-dimethyl-3,5-dinitrobenzamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-N,4-dimethyl-3,5-dinitrobenzamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-N,4-dimethyl-3,5-dinitrobenzamide is Cc1c([N+](=O)[O-])cc(C(=O)N(C)Cc2ccccc2Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-[(2-chlorophenyl)methyl]-N,4-dimethyl-3,5-dinitrobenzamide?
The InChIKey is YWTCIQWLCLEBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O5/c1-10-14(19(22)23)7-12(8-15(10)20(24)25)16(21)18(2)9-11-5-3-4-6-13(11)17/h3-8H,9H2,1-2H3.
What are the key properties of N-[(2-chlorophenyl)methyl]-N,4-dimethyl-3,5-dinitrobenzamide?
N-[(2-chlorophenyl)methyl]-N,4-dimethyl-3,5-dinitrobenzamide has a molecular weight of 363.76 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-N,4-dimethyl-3,5-dinitrobenzamide is sourced from PubChem (CID 27773993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).