(2S)-N-benzyl-2-(2-bromophenyl)-2-(2-nitrophenoxy)acetamide

C21H17BrN2O4 — CID 139078947

IUPAC(2S)-N-benzyl-2-(2-bromophenyl)-2-(2-nitrophenoxy)acetamide
SMILESO=C(NCc1ccccc1)[C@@H](Oc1ccccc1[N+](=O)[O-])c1ccccc1Br
InChIInChI=1S/C21H17BrN2O4/c22-17-11-5-4-10-16(17)20(21(25)23-14-15-8-2-1-3-9-15)28-19-13-7-6-12-18(19)24(26)27/h1-13,20H,14H2,(H,23,25)/t20-/m0/s1
InChIKeyYZZRWQUEXLCQLF-FQEVSTJZSA-N
MW441.28 g/mol
LogP4.79
Rot. Bonds7

About (2S)-N-benzyl-2-(2-bromophenyl)-2-(2-nitrophenoxy)acetamide

(2S)-N-benzyl-2-(2-bromophenyl)-2-(2-nitrophenoxy)acetamide (PubChem CID 139078947) has the molecular formula C21H17BrN2O4 and a molecular weight of 441.28 g/mol. Its IUPAC name is (2S)-N-benzyl-2-(2-bromophenyl)-2-(2-nitrophenoxy)acetamide.

Molecular Properties

Compound Name(2S)-N-benzyl-2-(2-bromophenyl)-2-(2-nitrophenoxy)acetamide
PubChem CID139078947
Molecular FormulaC21H17BrN2O4
Molecular Weight441.28 g/mol
Exact Mass440.04
IUPAC Name(2S)-N-benzyl-2-(2-bromophenyl)-2-(2-nitrophenoxy)acetamide
SMILESO=C(NCc1ccccc1)[C@@H](Oc1ccccc1[N+](=O)[O-])c1ccccc1Br
InChIInChI=1S/C21H17BrN2O4/c22-17-11-5-4-10-16(17)20(21(25)23-14-15-8-2-1-3-9-15)28-19-13-7-6-12-18(19)24(26)27/h1-13,20H,14H2,(H,23,25)/t20-/m0/s1
InChIKeyYZZRWQUEXLCQLF-FQEVSTJZSA-N
XLogP4.79
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.28
LogP ≤ 54.79
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

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CID 55417869
N-benzyl-2-(N-benzyl-2-nitroanilino)-2-phenylacetamide
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CID 59104524
(2S)-2-(2-nitrophenoxy)propanoic acid
CID 841636
(2S)-N-(benzylcarbamoyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8941527
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 7382304

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-(2-bromophenyl)-2-(2-nitrophenoxy)acetamide?
The IUPAC name of (2S)-N-benzyl-2-(2-bromophenyl)-2-(2-nitrophenoxy)acetamide (CID 139078947) is (2S)-N-benzyl-2-(2-bromophenyl)-2-(2-nitrophenoxy)acetamide.
What is the SMILES notation for (2S)-N-benzyl-2-(2-bromophenyl)-2-(2-nitrophenoxy)acetamide?
The canonical SMILES for (2S)-N-benzyl-2-(2-bromophenyl)-2-(2-nitrophenoxy)acetamide is O=C(NCc1ccccc1)[C@@H](Oc1ccccc1[N+](=O)[O-])c1ccccc1Br.
What is the InChIKey of (2S)-N-benzyl-2-(2-bromophenyl)-2-(2-nitrophenoxy)acetamide?
The InChIKey is YZZRWQUEXLCQLF-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H17BrN2O4/c22-17-11-5-4-10-16(17)20(21(25)23-14-15-8-2-1-3-9-15)28-19-13-7-6-12-18(19)24(26)27/h1-13,20H,14H2,(H,23,25)/t20-/m0/s1.
What are the key properties of (2S)-N-benzyl-2-(2-bromophenyl)-2-(2-nitrophenoxy)acetamide?
(2S)-N-benzyl-2-(2-bromophenyl)-2-(2-nitrophenoxy)acetamide has a molecular weight of 441.28 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-(2-bromophenyl)-2-(2-nitrophenoxy)acetamide is sourced from PubChem (CID 139078947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).