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

C16H14ClN3O6 — CID 26726400

IUPACN-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3,5-dinitrobenzamide
SMILESCOc1ccc(Cl)cc1CN(C)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C16H14ClN3O6/c1-18(9-11-5-12(17)3-4-15(11)26-2)16(21)10-6-13(19(22)23)8-14(7-10)20(24)25/h3-8H,9H2,1-2H3
InChIKeyNZAQLIZADZGHFF-UHFFFAOYSA-N
MW379.76 g/mol
LogP3.44
Rot. Bonds6

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

N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3,5-dinitrobenzamide (PubChem CID 26726400) has the molecular formula C16H14ClN3O6 and a molecular weight of 379.76 g/mol. Its IUPAC name is N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3,5-dinitrobenzamide
PubChem CID26726400
Molecular FormulaC16H14ClN3O6
Molecular Weight379.76 g/mol
Exact Mass379.06
IUPAC NameN-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3,5-dinitrobenzamide
SMILESCOc1ccc(Cl)cc1CN(C)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C16H14ClN3O6/c1-18(9-11-5-12(17)3-4-15(11)26-2)16(21)10-6-13(19(22)23)8-14(7-10)20(24)25/h3-8H,9H2,1-2H3
InChIKeyNZAQLIZADZGHFF-UHFFFAOYSA-N
XLogP3.44
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.76
LogP ≤ 53.44
H-Bond Donors ≤ 50
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

4-amino-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitrobenzamide
CID 41283301
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(dimethylamino)-N-methyl-5-nitrobenzamide
CID 33163705
N-[(5-chloro-2-methoxyphenyl)methyl]-3,4-dimethoxy-N-methylbenzamide
CID 9182620
N-[(2-chloro-5-nitrophenyl)methyl]-3,4-dimethoxy-N-methylbenzamide
CID 51268613
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide
CID 55417784
N-[(3-chlorophenyl)methyl]-N-methyl-3,5-dinitrobenzamide
CID 27795250
3-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-5-ethoxy-4-hydroxy-N-methylbenzamide
CID 112798057
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 33163839
N-[(5-chloro-2-methoxyphenyl)methyl]-N,5-dimethyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 32762554
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-4-(methylsulfonylmethyl)benzamide
CID 9183059
N-[(5-chloro-2-methoxyphenyl)methyl]-3-cyano-N-methylbenzamide
CID 30857850
N-[(2-chloro-5-nitrophenyl)methyl]-3-methoxy-N-methyl-4-propan-2-yloxybenzamide
CID 51268621

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3,5-dinitrobenzamide?
The IUPAC name of N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3,5-dinitrobenzamide (CID 26726400) is N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3,5-dinitrobenzamide.
What is the SMILES notation for N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3,5-dinitrobenzamide?
The canonical SMILES for N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3,5-dinitrobenzamide is COc1ccc(Cl)cc1CN(C)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3,5-dinitrobenzamide?
The InChIKey is NZAQLIZADZGHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O6/c1-18(9-11-5-12(17)3-4-15(11)26-2)16(21)10-6-13(19(22)23)8-14(7-10)20(24)25/h3-8H,9H2,1-2H3.
What are the key properties of N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3,5-dinitrobenzamide?
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3,5-dinitrobenzamide has a molecular weight of 379.76 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3,5-dinitrobenzamide is sourced from PubChem (CID 26726400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).