(2E)-2-[(Z)-3-bromo-2,3-dichloro-1-nitroprop-2-enylidene]-1,3-oxazolidine

C6H5BrCl2N2O3 — CID 6041231

IUPAC(2E)-2-[(Z)-3-bromo-2,3-dichloro-1-nitroprop-2-enylidene]-1,3-oxazolidine
SMILESO=[N+]([O-])C(/C(Cl)=C(\Cl)Br)=C1\NCCO1
InChIInChI=1S/C6H5BrCl2N2O3/c7-5(9)3(8)4(11(12)13)6-10-1-2-14-6/h10H,1-2H2/b5-3+,6-4+
InChIKeyTVDQXVCJIOTCJX-GGWOSOGESA-N
MW303.93 g/mol
LogP2.09
Rot. Bonds2

About (2E)-2-[(Z)-3-bromo-2,3-dichloro-1-nitroprop-2-enylidene]-1,3-oxazolidine

(2E)-2-[(Z)-3-bromo-2,3-dichloro-1-nitroprop-2-enylidene]-1,3-oxazolidine (PubChem CID 6041231) has the molecular formula C6H5BrCl2N2O3 and a molecular weight of 303.93 g/mol. Its IUPAC name is (2E)-2-[(Z)-3-bromo-2,3-dichloro-1-nitroprop-2-enylidene]-1,3-oxazolidine.

Molecular Properties

Compound Name(2E)-2-[(Z)-3-bromo-2,3-dichloro-1-nitroprop-2-enylidene]-1,3-oxazolidine
PubChem CID6041231
Molecular FormulaC6H5BrCl2N2O3
Molecular Weight303.93 g/mol
Exact Mass301.89
IUPAC Name(2E)-2-[(Z)-3-bromo-2,3-dichloro-1-nitroprop-2-enylidene]-1,3-oxazolidine
SMILESO=[N+]([O-])C(/C(Cl)=C(\Cl)Br)=C1\NCCO1
InChIInChI=1S/C6H5BrCl2N2O3/c7-5(9)3(8)4(11(12)13)6-10-1-2-14-6/h10H,1-2H2/b5-3+,6-4+
InChIKeyTVDQXVCJIOTCJX-GGWOSOGESA-N
XLogP2.09
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.93
LogP ≤ 52.09
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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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(Z)-3-bromo-2,3-dichloro-1-nitroprop-2-enylidene]-1,3-oxazolidine?
The IUPAC name of (2E)-2-[(Z)-3-bromo-2,3-dichloro-1-nitroprop-2-enylidene]-1,3-oxazolidine (CID 6041231) is (2E)-2-[(Z)-3-bromo-2,3-dichloro-1-nitroprop-2-enylidene]-1,3-oxazolidine.
What is the SMILES notation for (2E)-2-[(Z)-3-bromo-2,3-dichloro-1-nitroprop-2-enylidene]-1,3-oxazolidine?
The canonical SMILES for (2E)-2-[(Z)-3-bromo-2,3-dichloro-1-nitroprop-2-enylidene]-1,3-oxazolidine is O=[N+]([O-])C(/C(Cl)=C(\Cl)Br)=C1\NCCO1.
What is the InChIKey of (2E)-2-[(Z)-3-bromo-2,3-dichloro-1-nitroprop-2-enylidene]-1,3-oxazolidine?
The InChIKey is TVDQXVCJIOTCJX-GGWOSOGESA-N. The full InChI is InChI=1S/C6H5BrCl2N2O3/c7-5(9)3(8)4(11(12)13)6-10-1-2-14-6/h10H,1-2H2/b5-3+,6-4+.
What are the key properties of (2E)-2-[(Z)-3-bromo-2,3-dichloro-1-nitroprop-2-enylidene]-1,3-oxazolidine?
(2E)-2-[(Z)-3-bromo-2,3-dichloro-1-nitroprop-2-enylidene]-1,3-oxazolidine has a molecular weight of 303.93 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(Z)-3-bromo-2,3-dichloro-1-nitroprop-2-enylidene]-1,3-oxazolidine is sourced from PubChem (CID 6041231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).