N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-nitrobenzamide

C16H15ClN2O5 — CID 54785579

IUPACN-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-nitrobenzamide
SMILESCOc1cc(Cl)c(CNC(=O)c2ccccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C16H15ClN2O5/c1-23-14-7-10(12(17)8-15(14)24-2)9-18-16(20)11-5-3-4-6-13(11)19(21)22/h3-8H,9H2,1-2H3,(H,18,20)
InChIKeyXLNJQAWVLROEEJ-UHFFFAOYSA-N
MW350.76 g/mol
LogP3.20
Rot. Bonds6

About N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-nitrobenzamide

N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-nitrobenzamide (PubChem CID 54785579) has the molecular formula C16H15ClN2O5 and a molecular weight of 350.76 g/mol. Its IUPAC name is N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-nitrobenzamide
PubChem CID54785579
Molecular FormulaC16H15ClN2O5
Molecular Weight350.76 g/mol
Exact Mass350.07
IUPAC NameN-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-nitrobenzamide
SMILESCOc1cc(Cl)c(CNC(=O)c2ccccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C16H15ClN2O5/c1-23-14-7-10(12(17)8-15(14)24-2)9-18-16(20)11-5-3-4-6-13(11)19(21)22/h3-8H,9H2,1-2H3,(H,18,20)
InChIKeyXLNJQAWVLROEEJ-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

N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-fluorobenzamide
CID 54785477
N-[(2-chlorophenyl)methyl]-2-methoxy-5-nitrobenzamide
CID 9209754
2-(2-chlorophenyl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]acetamide
CID 24517004
2-nitro-N-[(2-phenoxyphenyl)methyl]benzamide
CID 60599991
N-[(2-fluorophenyl)methyl]-2-nitrobenzamide
CID 7924688
N-[[2-(aminomethyl)phenyl]methyl]-2-nitrobenzamide
CID 62951005
5-chloro-N-[(2,6-dimethoxyphenyl)methyl]-2-nitrobenzamide
CID 68546575
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-nitrobenzamide
CID 17070151
3,4-dimethoxy-N'-(2-nitrobenzoyl)benzohydrazide
CID 3120163
2-hydroxy-N-[(2,4,5-trimethoxyphenyl)methyl]benzamide
CID 18116275
N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-nitrobenzamide
CID 78799511
N-[2-(2-chlorophenyl)-2-methoxyethyl]-2-nitrobenzamide
CID 90623723

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-nitrobenzamide?
The IUPAC name of N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-nitrobenzamide (CID 54785579) is N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-nitrobenzamide.
What is the SMILES notation for N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-nitrobenzamide?
The canonical SMILES for N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-nitrobenzamide is COc1cc(Cl)c(CNC(=O)c2ccccc2[N+](=O)[O-])cc1OC.
What is the InChIKey of N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-nitrobenzamide?
The InChIKey is XLNJQAWVLROEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O5/c1-23-14-7-10(12(17)8-15(14)24-2)9-18-16(20)11-5-3-4-6-13(11)19(21)22/h3-8H,9H2,1-2H3,(H,18,20).
What are the key properties of N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-nitrobenzamide?
N-[(2-chloro-4,5-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 N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-nitrobenzamide is sourced from PubChem (CID 54785579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).