5-chloro-N-[(2,6-dimethoxyphenyl)methyl]-2-nitrobenzamide

C16H15ClN2O5 — CID 68546575

IUPAC5-chloro-N-[(2,6-dimethoxyphenyl)methyl]-2-nitrobenzamide
SMILESCOc1cccc(OC)c1CNC(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H15ClN2O5/c1-23-14-4-3-5-15(24-2)12(14)9-18-16(20)11-8-10(17)6-7-13(11)19(21)22/h3-8H,9H2,1-2H3,(H,18,20)
InChIKeyLNIUZTAZEOSCGD-UHFFFAOYSA-N
MW350.76 g/mol
LogP3.20
Rot. Bonds6

About 5-chloro-N-[(2,6-dimethoxyphenyl)methyl]-2-nitrobenzamide

5-chloro-N-[(2,6-dimethoxyphenyl)methyl]-2-nitrobenzamide (PubChem CID 68546575) has the molecular formula C16H15ClN2O5 and a molecular weight of 350.76 g/mol. Its IUPAC name is 5-chloro-N-[(2,6-dimethoxyphenyl)methyl]-2-nitrobenzamide.

Molecular Properties

Compound Name5-chloro-N-[(2,6-dimethoxyphenyl)methyl]-2-nitrobenzamide
PubChem CID68546575
Molecular FormulaC16H15ClN2O5
Molecular Weight350.76 g/mol
Exact Mass350.07
IUPAC Name5-chloro-N-[(2,6-dimethoxyphenyl)methyl]-2-nitrobenzamide
SMILESCOc1cccc(OC)c1CNC(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H15ClN2O5/c1-23-14-4-3-5-15(24-2)12(14)9-18-16(20)11-8-10(17)6-7-13(11)19(21)22/h3-8H,9H2,1-2H3,(H,18,20)
InChIKeyLNIUZTAZEOSCGD-UHFFFAOYSA-N
XLogP3.20
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.76
LogP ≤ 53.20
H-Bond Donors ≤ 51
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

5-chloro-N-ethyl-2-nitrobenzamide
CID 3463536
4-chloro-N-[(2-chloro-6-methoxyphenyl)methyl]-2-hydroxybenzamide
CID 103292717
5-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide
CID 55101050
5-chloro-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-nitrobenzamide
CID 9069339
N-[(3-chlorophenyl)methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 9402079
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-nitrobenzamide
CID 54785579
5-chloro-N-(2-hydroxy-2-methylpropyl)-2-nitrobenzamide
CID 65107531
5-chloro-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-nitrobenzamide
CID 112764505
tert-butyl 2-[(5-chloro-2-nitrobenzoyl)amino]acetate
CID 142847428
5-chloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-nitrobenzamide
CID 112794669
5-chloro-2-fluoro-N-[(2,4,6-trimethoxyphenyl)methyl]benzamide
CID 87006791
5-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide
CID 121122589

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2,6-dimethoxyphenyl)methyl]-2-nitrobenzamide?
The IUPAC name of 5-chloro-N-[(2,6-dimethoxyphenyl)methyl]-2-nitrobenzamide (CID 68546575) is 5-chloro-N-[(2,6-dimethoxyphenyl)methyl]-2-nitrobenzamide.
What is the SMILES notation for 5-chloro-N-[(2,6-dimethoxyphenyl)methyl]-2-nitrobenzamide?
The canonical SMILES for 5-chloro-N-[(2,6-dimethoxyphenyl)methyl]-2-nitrobenzamide is COc1cccc(OC)c1CNC(=O)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-N-[(2,6-dimethoxyphenyl)methyl]-2-nitrobenzamide?
The InChIKey is LNIUZTAZEOSCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O5/c1-23-14-4-3-5-15(24-2)12(14)9-18-16(20)11-8-10(17)6-7-13(11)19(21)22/h3-8H,9H2,1-2H3,(H,18,20).
What are the key properties of 5-chloro-N-[(2,6-dimethoxyphenyl)methyl]-2-nitrobenzamide?
5-chloro-N-[(2,6-dimethoxyphenyl)methyl]-2-nitrobenzamide has a molecular weight of 350.76 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2,6-dimethoxyphenyl)methyl]-2-nitrobenzamide is sourced from PubChem (CID 68546575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).