3-chloro-N-[cyano-(2-methoxyphenyl)methyl]-2-nitrobenzamide

C16H12ClN3O4 — CID 75514742

IUPAC3-chloro-N-[cyano-(2-methoxyphenyl)methyl]-2-nitrobenzamide
SMILESCOc1ccccc1C(C#N)NC(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C16H12ClN3O4/c1-24-14-8-3-2-5-10(14)13(9-18)19-16(21)11-6-4-7-12(17)15(11)20(22)23/h2-8,13H,1H3,(H,19,21)
InChIKeyOPIWJBXGSCBTEL-UHFFFAOYSA-N
MW345.74 g/mol
LogP3.25
Rot. Bonds5

About 3-chloro-N-[cyano-(2-methoxyphenyl)methyl]-2-nitrobenzamide

3-chloro-N-[cyano-(2-methoxyphenyl)methyl]-2-nitrobenzamide (PubChem CID 75514742) has the molecular formula C16H12ClN3O4 and a molecular weight of 345.74 g/mol. Its IUPAC name is 3-chloro-N-[cyano-(2-methoxyphenyl)methyl]-2-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-[cyano-(2-methoxyphenyl)methyl]-2-nitrobenzamide
PubChem CID75514742
Molecular FormulaC16H12ClN3O4
Molecular Weight345.74 g/mol
Exact Mass345.05
IUPAC Name3-chloro-N-[cyano-(2-methoxyphenyl)methyl]-2-nitrobenzamide
SMILESCOc1ccccc1C(C#N)NC(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C16H12ClN3O4/c1-24-14-8-3-2-5-10(14)13(9-18)19-16(21)11-6-4-7-12(17)15(11)20(22)23/h2-8,13H,1H3,(H,19,21)
InChIKeyOPIWJBXGSCBTEL-UHFFFAOYSA-N
XLogP3.25
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.74
LogP ≤ 53.25
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

3-chloro-N-(3-methylpentan-2-yl)-2-nitrobenzamide
CID 79832443
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CID 119035827
N-[(R)-cyano-(2,3-dichlorophenyl)methyl]-2-(methoxymethyl)benzamide
CID 124593537
N-[cyano-(2-methoxyphenyl)methyl]-3-methyl-2-oxo-1,3-benzoxazole-7-carboxamide
CID 75438483
2-chloro-N-[(1S)-1-(2-methoxyphenyl)ethyl]-5-nitrobenzamide
CID 26882969
N-[cyano-(2-methoxyphenyl)methyl]propanamide
CID 56687193
3-chloro-N-(1-methoxypentan-2-yl)-2-nitrobenzamide
CID 115541151
(2R)-2-[(3-chloro-2-nitrobenzoyl)amino]butanoic acid
CID 103804465
3-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-nitrobenzamide
CID 115541171
3-chloro-N-(3-ethylpentan-2-yl)-2-nitrobenzamide
CID 79840478
3-chloro-N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-nitrobenzamide
CID 79831913
N-[(R)-cyano-(2-methoxyphenyl)methyl]-2-(trifluoromethyl)pyridine-3-carboxamide
CID 99793440

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[cyano-(2-methoxyphenyl)methyl]-2-nitrobenzamide?
The IUPAC name of 3-chloro-N-[cyano-(2-methoxyphenyl)methyl]-2-nitrobenzamide (CID 75514742) is 3-chloro-N-[cyano-(2-methoxyphenyl)methyl]-2-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-[cyano-(2-methoxyphenyl)methyl]-2-nitrobenzamide?
The canonical SMILES for 3-chloro-N-[cyano-(2-methoxyphenyl)methyl]-2-nitrobenzamide is COc1ccccc1C(C#N)NC(=O)c1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-chloro-N-[cyano-(2-methoxyphenyl)methyl]-2-nitrobenzamide?
The InChIKey is OPIWJBXGSCBTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O4/c1-24-14-8-3-2-5-10(14)13(9-18)19-16(21)11-6-4-7-12(17)15(11)20(22)23/h2-8,13H,1H3,(H,19,21).
What are the key properties of 3-chloro-N-[cyano-(2-methoxyphenyl)methyl]-2-nitrobenzamide?
3-chloro-N-[cyano-(2-methoxyphenyl)methyl]-2-nitrobenzamide has a molecular weight of 345.74 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[cyano-(2-methoxyphenyl)methyl]-2-nitrobenzamide is sourced from PubChem (CID 75514742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).