N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-4-chloro-2-nitrobenzamide

C17H13ClN2O4 — CID 9365928

IUPACN-[(1R)-1-(1-benzofuran-2-yl)ethyl]-4-chloro-2-nitrobenzamide
SMILESC[C@@H](NC(=O)c1ccc(Cl)cc1[N+](=O)[O-])c1cc2ccccc2o1
InChIInChI=1S/C17H13ClN2O4/c1-10(16-8-11-4-2-3-5-15(11)24-16)19-17(21)13-7-6-12(18)9-14(13)20(22)23/h2-10H,1H3,(H,19,21)/t10-/m1/s1
InChIKeyDACWDDCIHMJREX-SNVBAGLBSA-N
MW344.75 g/mol
LogP4.49
Rot. Bonds4

About N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-4-chloro-2-nitrobenzamide

N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-4-chloro-2-nitrobenzamide (PubChem CID 9365928) has the molecular formula C17H13ClN2O4 and a molecular weight of 344.75 g/mol. Its IUPAC name is N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-4-chloro-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(1R)-1-(1-benzofuran-2-yl)ethyl]-4-chloro-2-nitrobenzamide
PubChem CID9365928
Molecular FormulaC17H13ClN2O4
Molecular Weight344.75 g/mol
Exact Mass344.06
IUPAC NameN-[(1R)-1-(1-benzofuran-2-yl)ethyl]-4-chloro-2-nitrobenzamide
SMILESC[C@@H](NC(=O)c1ccc(Cl)cc1[N+](=O)[O-])c1cc2ccccc2o1
InChIInChI=1S/C17H13ClN2O4/c1-10(16-8-11-4-2-3-5-15(11)24-16)19-17(21)13-7-6-12(18)9-14(13)20(22)23/h2-10H,1H3,(H,19,21)/t10-/m1/s1
InChIKeyDACWDDCIHMJREX-SNVBAGLBSA-N
XLogP4.49
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.75
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-chloro-4-nitrobenzamide
CID 9194067
4-chloro-2-nitro-N-propan-2-ylbenzamide
CID 789174
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-methyl-4-nitrobenzamide
CID 9366048
N-[1-(1-benzofuran-2-yl)ethyl]-3-methyl-4-nitrobenzamide
CID 17493309
N-[(1R)-1-(2-bromophenyl)ethyl]-4-chloro-2-nitrobenzamide
CID 9220064
4-chloro-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-nitrobenzamide
CID 9441513
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-fluorobenzamide
CID 9367947
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-(2-nitrophenyl)acetamide
CID 41075665
N-[1-(1-benzofuran-2-yl)ethyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55739206
N-butan-2-yl-4-chloro-2-nitrobenzamide
CID 4080070
4-chloro-2-nitro-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 1122066
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-methyl-5-methylsulfonylbenzamide
CID 51579914

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-4-chloro-2-nitrobenzamide?
The IUPAC name of N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-4-chloro-2-nitrobenzamide (CID 9365928) is N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-4-chloro-2-nitrobenzamide.
What is the SMILES notation for N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-4-chloro-2-nitrobenzamide?
The canonical SMILES for N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-4-chloro-2-nitrobenzamide is C[C@@H](NC(=O)c1ccc(Cl)cc1[N+](=O)[O-])c1cc2ccccc2o1.
What is the InChIKey of N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-4-chloro-2-nitrobenzamide?
The InChIKey is DACWDDCIHMJREX-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H13ClN2O4/c1-10(16-8-11-4-2-3-5-15(11)24-16)19-17(21)13-7-6-12(18)9-14(13)20(22)23/h2-10H,1H3,(H,19,21)/t10-/m1/s1.
What are the key properties of N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-4-chloro-2-nitrobenzamide?
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-4-chloro-2-nitrobenzamide has a molecular weight of 344.75 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-4-chloro-2-nitrobenzamide is sourced from PubChem (CID 9365928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).