4-chloro-N-[(1R)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide

C16H15ClN2O3 — CID 30397300

IUPAC4-chloro-N-[(1R)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide
SMILESCc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H15ClN2O3/c1-10-3-5-12(6-4-10)11(2)18-16(20)13-7-8-14(17)15(9-13)19(21)22/h3-9,11H,1-2H3,(H,18,20)/t11-/m1/s1
InChIKeyBDBRXFKSFRRGKL-LLVKDONJSA-N
MW318.76 g/mol
LogP4.05
Rot. Bonds4

About 4-chloro-N-[(1R)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide

4-chloro-N-[(1R)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide (PubChem CID 30397300) has the molecular formula C16H15ClN2O3 and a molecular weight of 318.76 g/mol. Its IUPAC name is 4-chloro-N-[(1R)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[(1R)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide
PubChem CID30397300
Molecular FormulaC16H15ClN2O3
Molecular Weight318.76 g/mol
Exact Mass318.08
IUPAC Name4-chloro-N-[(1R)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide
SMILESCc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H15ClN2O3/c1-10-3-5-12(6-4-10)11(2)18-16(20)13-7-8-14(17)15(9-13)19(21)22/h3-9,11H,1-2H3,(H,18,20)/t11-/m1/s1
InChIKeyBDBRXFKSFRRGKL-LLVKDONJSA-N
XLogP4.05
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 54.05
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

4-chloro-3-nitro-N-[(1R)-1-phenylethyl]benzamide
CID 721213
4-chloro-N-[1-(4-ethylphenyl)ethyl]-3-nitrobenzamide
CID 17326814
4-chloro-N-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-3-nitrobenzamide
CID 7670836
3-amino-4-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]benzamide
CID 81355966
N-[(1S)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide
CID 30397617
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-4-methyl-3-nitrobenzamide
CID 94843364
4-chloro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide
CID 115636083
(4-chloro-3-nitrophenyl)-(4-methylphenyl)methanone
CID 838862
4-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-nitrobenzamide
CID 79248861
4-methyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-nitrobenzamide
CID 26468357
N-[(1R)-1-(4-ethylphenyl)ethyl]-4-methyl-3-nitrobenzamide
CID 93234815
4-chloro-N-(2-chloro-5-methylphenyl)-3-nitrobenzamide
CID 102504215

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1R)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[(1R)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide (CID 30397300) is 4-chloro-N-[(1R)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[(1R)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[(1R)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide is Cc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-chloro-N-[(1R)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide?
The InChIKey is BDBRXFKSFRRGKL-LLVKDONJSA-N. The full InChI is InChI=1S/C16H15ClN2O3/c1-10-3-5-12(6-4-10)11(2)18-16(20)13-7-8-14(17)15(9-13)19(21)22/h3-9,11H,1-2H3,(H,18,20)/t11-/m1/s1.
What are the key properties of 4-chloro-N-[(1R)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide?
4-chloro-N-[(1R)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide has a molecular weight of 318.76 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1R)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide is sourced from PubChem (CID 30397300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).