(4S)-4-benzyl-3-[3-(2-bromo-6-nitrophenyl)prop-2-ynoyl]-1,3-oxazolidin-2-one

C19H13BrN2O5 — CID 16755813

IUPAC(4S)-4-benzyl-3-[3-(2-bromo-6-nitrophenyl)prop-2-ynoyl]-1,3-oxazolidin-2-one
SMILESO=C(C#Cc1c(Br)cccc1[N+](=O)[O-])N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C19H13BrN2O5/c20-16-7-4-8-17(22(25)26)15(16)9-10-18(23)21-14(12-27-19(21)24)11-13-5-2-1-3-6-13/h1-8,14H,11-12H2/t14-/m0/s1
InChIKeyWXEIXHWBLXHDPN-AWEZNQCLSA-N
MW429.23 g/mol
LogP3.30
Rot. Bonds3

About (4S)-4-benzyl-3-[3-(2-bromo-6-nitrophenyl)prop-2-ynoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[3-(2-bromo-6-nitrophenyl)prop-2-ynoyl]-1,3-oxazolidin-2-one (PubChem CID 16755813) has the molecular formula C19H13BrN2O5 and a molecular weight of 429.23 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[3-(2-bromo-6-nitrophenyl)prop-2-ynoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[3-(2-bromo-6-nitrophenyl)prop-2-ynoyl]-1,3-oxazolidin-2-one
PubChem CID16755813
Molecular FormulaC19H13BrN2O5
Molecular Weight429.23 g/mol
Exact Mass428.00
IUPAC Name(4S)-4-benzyl-3-[3-(2-bromo-6-nitrophenyl)prop-2-ynoyl]-1,3-oxazolidin-2-one
SMILESO=C(C#Cc1c(Br)cccc1[N+](=O)[O-])N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C19H13BrN2O5/c20-16-7-4-8-17(22(25)26)15(16)9-10-18(23)21-14(12-27-19(21)24)11-13-5-2-1-3-6-13/h1-8,14H,11-12H2/t14-/m0/s1
InChIKeyWXEIXHWBLXHDPN-AWEZNQCLSA-N
XLogP3.30
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.23
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-benzyl-3-but-2-ynoyl-1,3-oxazolidin-2-one
CID 10243489
(4S)-4-benzyl-3-prop-2-ynoyl-1,3-oxazolidin-2-one
CID 135041190
4-benzyl-3-(2-phenylacetyl)-1,3-oxazolidin-2-one
CID 15597771
(4S)-4-benzyl-3-(2-phenylacetyl)-1,3-oxazolidin-2-one
CID 11130206
(4S)-4-benzyl-3-[2-(3-bromo-2-fluorophenyl)acetyl]-1,3-oxazolidin-2-one
CID 167505232
(4S)-3-acetyl-4-benzyl-1,3-oxazolidin-2-one
CID 735929
(4S)-4-benzyl-3-(5-phenylmethoxypent-2-ynoyl)-1,3-oxazolidin-2-one
CID 10594880
(4S)-4-benzyl-3-[3-(3-nitrophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 91059689
(4R)-4-benzyl-3-[3-(4-bromophenyl)propanoyl]-1,3-oxazolidin-2-one
CID 57045887
(4S)-4-benzyl-3-pent-4-ynoyl-1,3-oxazolidin-2-one
CID 102401586
(4S)-4-benzyl-3-[(2S)-2-bromo-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 14604024
4-benzyl-3-(3-bromo-2-methylpropanoyl)-1,3-oxazolidin-2-one
CID 76787138

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[3-(2-bromo-6-nitrophenyl)prop-2-ynoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[3-(2-bromo-6-nitrophenyl)prop-2-ynoyl]-1,3-oxazolidin-2-one (CID 16755813) is (4S)-4-benzyl-3-[3-(2-bromo-6-nitrophenyl)prop-2-ynoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[3-(2-bromo-6-nitrophenyl)prop-2-ynoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[3-(2-bromo-6-nitrophenyl)prop-2-ynoyl]-1,3-oxazolidin-2-one is O=C(C#Cc1c(Br)cccc1[N+](=O)[O-])N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-[3-(2-bromo-6-nitrophenyl)prop-2-ynoyl]-1,3-oxazolidin-2-one?
The InChIKey is WXEIXHWBLXHDPN-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H13BrN2O5/c20-16-7-4-8-17(22(25)26)15(16)9-10-18(23)21-14(12-27-19(21)24)11-13-5-2-1-3-6-13/h1-8,14H,11-12H2/t14-/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[3-(2-bromo-6-nitrophenyl)prop-2-ynoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[3-(2-bromo-6-nitrophenyl)prop-2-ynoyl]-1,3-oxazolidin-2-one has a molecular weight of 429.23 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[3-(2-bromo-6-nitrophenyl)prop-2-ynoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 16755813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).