(2R,3S)-3-bromo-2-chloro-N-(4-nitrophenyl)-3-phenylpropanamide

C15H12BrClN2O3 — CID 15533396

IUPAC(2R,3S)-3-bromo-2-chloro-N-(4-nitrophenyl)-3-phenylpropanamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H](Cl)[C@@H](Br)c1ccccc1
InChIInChI=1S/C15H12BrClN2O3/c16-13(10-4-2-1-3-5-10)14(17)15(20)18-11-6-8-12(9-7-11)19(21)22/h1-9,13-14H,(H,18,20)/t13-,14-/m0/s1
InChIKeyWNNVJVIRTFTOOL-KBPBESRZSA-N
MW383.63 g/mol
LogP4.28
Rot. Bonds5

About (2R,3S)-3-bromo-2-chloro-N-(4-nitrophenyl)-3-phenylpropanamide

(2R,3S)-3-bromo-2-chloro-N-(4-nitrophenyl)-3-phenylpropanamide (PubChem CID 15533396) has the molecular formula C15H12BrClN2O3 and a molecular weight of 383.63 g/mol. Its IUPAC name is (2R,3S)-3-bromo-2-chloro-N-(4-nitrophenyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2R,3S)-3-bromo-2-chloro-N-(4-nitrophenyl)-3-phenylpropanamide
PubChem CID15533396
Molecular FormulaC15H12BrClN2O3
Molecular Weight383.63 g/mol
Exact Mass381.97
IUPAC Name(2R,3S)-3-bromo-2-chloro-N-(4-nitrophenyl)-3-phenylpropanamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H](Cl)[C@@H](Br)c1ccccc1
InChIInChI=1S/C15H12BrClN2O3/c16-13(10-4-2-1-3-5-10)14(17)15(20)18-11-6-8-12(9-7-11)19(21)22/h1-9,13-14H,(H,18,20)/t13-,14-/m0/s1
InChIKeyWNNVJVIRTFTOOL-KBPBESRZSA-N
XLogP4.28
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.63
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,3-dibromo-N-(4-nitrophenyl)-3-phenylpropanamide
CID 19167834
N,N'-bis(4-nitrophenyl)-2-phenylpropanediamide
CID 3396330
2-methoxy-N-(4-nitrophenyl)-2-phenylacetamide
CID 2828422
N-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 21170234
(2S)-N-(4-nitrophenyl)-2-phenoxypropanamide
CID 40543008
[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]azanium
CID 7408125
2-[(4-nitrophenyl)methylamino]-N,2-diphenylacetamide
CID 60542252
(2S)-2-[(4-nitrophenyl)carbamothioylamino]-2-phenylacetic acid
CID 175604373
3-[(4-bromophenyl)sulfonylamino]-N-(4-nitrophenyl)-3-phenylpropanamide
CID 50740445
2,2-diphenyl-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]acetamide
CID 2830341
N-[1-(4-bromophenyl)-2-(4-nitroanilino)-2-oxoethyl]-2-nitro-N-phenylbenzamide
CID 162664625
1-(4-nitrophenyl)-3-[4-(2-oxo-2-phenylacetyl)phenyl]urea
CID 3126804

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-bromo-2-chloro-N-(4-nitrophenyl)-3-phenylpropanamide?
The IUPAC name of (2R,3S)-3-bromo-2-chloro-N-(4-nitrophenyl)-3-phenylpropanamide (CID 15533396) is (2R,3S)-3-bromo-2-chloro-N-(4-nitrophenyl)-3-phenylpropanamide.
What is the SMILES notation for (2R,3S)-3-bromo-2-chloro-N-(4-nitrophenyl)-3-phenylpropanamide?
The canonical SMILES for (2R,3S)-3-bromo-2-chloro-N-(4-nitrophenyl)-3-phenylpropanamide is O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H](Cl)[C@@H](Br)c1ccccc1.
What is the InChIKey of (2R,3S)-3-bromo-2-chloro-N-(4-nitrophenyl)-3-phenylpropanamide?
The InChIKey is WNNVJVIRTFTOOL-KBPBESRZSA-N. The full InChI is InChI=1S/C15H12BrClN2O3/c16-13(10-4-2-1-3-5-10)14(17)15(20)18-11-6-8-12(9-7-11)19(21)22/h1-9,13-14H,(H,18,20)/t13-,14-/m0/s1.
What are the key properties of (2R,3S)-3-bromo-2-chloro-N-(4-nitrophenyl)-3-phenylpropanamide?
(2R,3S)-3-bromo-2-chloro-N-(4-nitrophenyl)-3-phenylpropanamide has a molecular weight of 383.63 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-bromo-2-chloro-N-(4-nitrophenyl)-3-phenylpropanamide is sourced from PubChem (CID 15533396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).