N-[(1R)-1-(4-chlorophenyl)ethyl]-2-nitrobenzamide

C15H13ClN2O3 — CID 800221

IUPACN-[(1R)-1-(4-chlorophenyl)ethyl]-2-nitrobenzamide
SMILESC[C@@H](NC(=O)c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C15H13ClN2O3/c1-10(11-6-8-12(16)9-7-11)17-15(19)13-4-2-3-5-14(13)18(20)21/h2-10H,1H3,(H,17,19)/t10-/m1/s1
InChIKeyQSXMSTSABYAGEI-SNVBAGLBSA-N
MW304.73 g/mol
LogP3.74
Rot. Bonds4

About N-[(1R)-1-(4-chlorophenyl)ethyl]-2-nitrobenzamide

N-[(1R)-1-(4-chlorophenyl)ethyl]-2-nitrobenzamide (PubChem CID 800221) has the molecular formula C15H13ClN2O3 and a molecular weight of 304.73 g/mol. Its IUPAC name is N-[(1R)-1-(4-chlorophenyl)ethyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-chlorophenyl)ethyl]-2-nitrobenzamide
PubChem CID800221
Molecular FormulaC15H13ClN2O3
Molecular Weight304.73 g/mol
Exact Mass304.06
IUPAC NameN-[(1R)-1-(4-chlorophenyl)ethyl]-2-nitrobenzamide
SMILESC[C@@H](NC(=O)c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C15H13ClN2O3/c1-10(11-6-8-12(16)9-7-11)17-15(19)13-4-2-3-5-14(13)18(20)21/h2-10H,1H3,(H,17,19)/t10-/m1/s1
InChIKeyQSXMSTSABYAGEI-SNVBAGLBSA-N
XLogP3.74
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[1-(4-methylsulfinylphenyl)ethyl]-2-nitrobenzamide
CID 71909440
2-nitro-N-[(1S)-1-(4-pyrimidin-5-ylphenyl)ethyl]benzamide
CID 95906208
2-chloro-N-[(1R)-1-(4-chlorophenyl)ethyl]benzamide
CID 8751520
2-chloro-N-[(1S)-1-(4-chlorophenyl)ethyl]benzamide
CID 8751519
2-[1-(4-chlorophenyl)ethylcarbamoyl]benzoic acid
CID 43399735
2-nitro-N-(1-phenylethylcarbamothioyl)benzamide
CID 3494931
2-nitro-N-(3-oxobutan-2-yl)benzamide
CID 64997071
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-iodobenzamide
CID 2242817
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-iodobenzamide
CID 2242814
N-[1-(3,4-dipropoxyphenyl)ethyl]-2-nitrobenzamide
CID 46657865
2-nitro-N-[(1S)-2,2,2-trichloro-1-(4-chloroanilino)ethyl]benzamide
CID 1380081
N-(1-cyanoethyl)-2-nitrobenzamide
CID 55139517

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-chlorophenyl)ethyl]-2-nitrobenzamide?
The IUPAC name of N-[(1R)-1-(4-chlorophenyl)ethyl]-2-nitrobenzamide (CID 800221) is N-[(1R)-1-(4-chlorophenyl)ethyl]-2-nitrobenzamide.
What is the SMILES notation for N-[(1R)-1-(4-chlorophenyl)ethyl]-2-nitrobenzamide?
The canonical SMILES for N-[(1R)-1-(4-chlorophenyl)ethyl]-2-nitrobenzamide is C[C@@H](NC(=O)c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1.
What is the InChIKey of N-[(1R)-1-(4-chlorophenyl)ethyl]-2-nitrobenzamide?
The InChIKey is QSXMSTSABYAGEI-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H13ClN2O3/c1-10(11-6-8-12(16)9-7-11)17-15(19)13-4-2-3-5-14(13)18(20)21/h2-10H,1H3,(H,17,19)/t10-/m1/s1.
What are the key properties of N-[(1R)-1-(4-chlorophenyl)ethyl]-2-nitrobenzamide?
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-nitrobenzamide has a molecular weight of 304.73 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-chlorophenyl)ethyl]-2-nitrobenzamide is sourced from PubChem (CID 800221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).