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

C15H12BrClN2O3 — CID 9220064

IUPACN-[(1R)-1-(2-bromophenyl)ethyl]-4-chloro-2-nitrobenzamide
SMILESC[C@@H](NC(=O)c1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1Br
InChIInChI=1S/C15H12BrClN2O3/c1-9(11-4-2-3-5-13(11)16)18-15(20)12-7-6-10(17)8-14(12)19(21)22/h2-9H,1H3,(H,18,20)/t9-/m1/s1
InChIKeyRAJADXYUMLBXKI-SECBINFHSA-N
MW383.63 g/mol
LogP4.50
Rot. Bonds4

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

N-[(1R)-1-(2-bromophenyl)ethyl]-4-chloro-2-nitrobenzamide (PubChem CID 9220064) has the molecular formula C15H12BrClN2O3 and a molecular weight of 383.63 g/mol. Its IUPAC name is N-[(1R)-1-(2-bromophenyl)ethyl]-4-chloro-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(1R)-1-(2-bromophenyl)ethyl]-4-chloro-2-nitrobenzamide
PubChem CID9220064
Molecular FormulaC15H12BrClN2O3
Molecular Weight383.63 g/mol
Exact Mass381.97
IUPAC NameN-[(1R)-1-(2-bromophenyl)ethyl]-4-chloro-2-nitrobenzamide
SMILESC[C@@H](NC(=O)c1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1Br
InChIInChI=1S/C15H12BrClN2O3/c1-9(11-4-2-3-5-13(11)16)18-15(20)12-7-6-10(17)8-14(12)19(21)22/h2-9H,1H3,(H,18,20)/t9-/m1/s1
InChIKeyRAJADXYUMLBXKI-SECBINFHSA-N
XLogP4.50
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.63
LogP ≤ 54.50
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-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-nitrobenzamide
CID 9441513
4-chloro-2-nitro-N-propan-2-ylbenzamide
CID 789174
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-4-chloro-2-nitrobenzamide
CID 9365928
N-[1-(2-bromophenyl)ethyl]-2-chlorobenzamide
CID 42998565
N-butan-2-yl-4-chloro-2-nitrobenzamide
CID 4080070
4-chloro-2-nitro-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 1122066
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-nitrobenzamide
CID 800221
2-bromo-N-[1-(2-bromophenyl)ethyl]benzamide
CID 42998507
N-[(1S)-1-(2-bromophenyl)ethyl]-4-(methylamino)-3-nitrobenzamide
CID 9150181
N-(1-bromobutan-2-yl)-4-chloro-2-nitrobenzamide
CID 114307538
4-chloro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-nitrobenzamide
CID 108737296
4-chloro-N-(2-hydroxy-1-phenylethyl)-2-nitrobenzamide
CID 110931048

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2-bromophenyl)ethyl]-4-chloro-2-nitrobenzamide?
The IUPAC name of N-[(1R)-1-(2-bromophenyl)ethyl]-4-chloro-2-nitrobenzamide (CID 9220064) is N-[(1R)-1-(2-bromophenyl)ethyl]-4-chloro-2-nitrobenzamide.
What is the SMILES notation for N-[(1R)-1-(2-bromophenyl)ethyl]-4-chloro-2-nitrobenzamide?
The canonical SMILES for N-[(1R)-1-(2-bromophenyl)ethyl]-4-chloro-2-nitrobenzamide is C[C@@H](NC(=O)c1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1Br.
What is the InChIKey of N-[(1R)-1-(2-bromophenyl)ethyl]-4-chloro-2-nitrobenzamide?
The InChIKey is RAJADXYUMLBXKI-SECBINFHSA-N. The full InChI is InChI=1S/C15H12BrClN2O3/c1-9(11-4-2-3-5-13(11)16)18-15(20)12-7-6-10(17)8-14(12)19(21)22/h2-9H,1H3,(H,18,20)/t9-/m1/s1.
What are the key properties of N-[(1R)-1-(2-bromophenyl)ethyl]-4-chloro-2-nitrobenzamide?
N-[(1R)-1-(2-bromophenyl)ethyl]-4-chloro-2-nitrobenzamide has a molecular weight of 383.63 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2-bromophenyl)ethyl]-4-chloro-2-nitrobenzamide is sourced from PubChem (CID 9220064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).