(2E)-2-[(E)-2,3-dichloro-3-morpholin-4-yl-1-nitroprop-2-enylidene]-3H-1,3-benzoxazole

C14H13Cl2N3O4 — CID 6254859

IUPAC(2E)-2-[(E)-2,3-dichloro-3-morpholin-4-yl-1-nitroprop-2-enylidene]-3H-1,3-benzoxazole
SMILESO=[N+]([O-])C(=C1\Nc2ccccc2O1)/C(Cl)=C(\Cl)N1CCOCC1
InChIInChI=1S/C14H13Cl2N3O4/c15-11(13(16)18-5-7-22-8-6-18)12(19(20)21)14-17-9-3-1-2-4-10(9)23-14/h1-4,17H,5-8H2/b13-11-,14-12+
InChIKeyMYNIVKDMRUSPSY-HEEUSZRZSA-N
MW358.18 g/mol
LogP2.92
Rot. Bonds3

About (2E)-2-[(E)-2,3-dichloro-3-morpholin-4-yl-1-nitroprop-2-enylidene]-3H-1,3-benzoxazole

(2E)-2-[(E)-2,3-dichloro-3-morpholin-4-yl-1-nitroprop-2-enylidene]-3H-1,3-benzoxazole (PubChem CID 6254859) has the molecular formula C14H13Cl2N3O4 and a molecular weight of 358.18 g/mol. Its IUPAC name is (2E)-2-[(E)-2,3-dichloro-3-morpholin-4-yl-1-nitroprop-2-enylidene]-3H-1,3-benzoxazole.

Molecular Properties

Compound Name(2E)-2-[(E)-2,3-dichloro-3-morpholin-4-yl-1-nitroprop-2-enylidene]-3H-1,3-benzoxazole
PubChem CID6254859
Molecular FormulaC14H13Cl2N3O4
Molecular Weight358.18 g/mol
Exact Mass357.03
IUPAC Name(2E)-2-[(E)-2,3-dichloro-3-morpholin-4-yl-1-nitroprop-2-enylidene]-3H-1,3-benzoxazole
SMILESO=[N+]([O-])C(=C1\Nc2ccccc2O1)/C(Cl)=C(\Cl)N1CCOCC1
InChIInChI=1S/C14H13Cl2N3O4/c15-11(13(16)18-5-7-22-8-6-18)12(19(20)21)14-17-9-3-1-2-4-10(9)23-14/h1-4,17H,5-8H2/b13-11-,14-12+
InChIKeyMYNIVKDMRUSPSY-HEEUSZRZSA-N
XLogP2.92
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.18
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'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-[(E)-2,3-dichloro-3-morpholin-4-yl-1-nitroprop-2-enylidene]-3H-1,3-benzoxazole?
The IUPAC name of (2E)-2-[(E)-2,3-dichloro-3-morpholin-4-yl-1-nitroprop-2-enylidene]-3H-1,3-benzoxazole (CID 6254859) is (2E)-2-[(E)-2,3-dichloro-3-morpholin-4-yl-1-nitroprop-2-enylidene]-3H-1,3-benzoxazole.
What is the SMILES notation for (2E)-2-[(E)-2,3-dichloro-3-morpholin-4-yl-1-nitroprop-2-enylidene]-3H-1,3-benzoxazole?
The canonical SMILES for (2E)-2-[(E)-2,3-dichloro-3-morpholin-4-yl-1-nitroprop-2-enylidene]-3H-1,3-benzoxazole is O=[N+]([O-])C(=C1\Nc2ccccc2O1)/C(Cl)=C(\Cl)N1CCOCC1.
What is the InChIKey of (2E)-2-[(E)-2,3-dichloro-3-morpholin-4-yl-1-nitroprop-2-enylidene]-3H-1,3-benzoxazole?
The InChIKey is MYNIVKDMRUSPSY-HEEUSZRZSA-N. The full InChI is InChI=1S/C14H13Cl2N3O4/c15-11(13(16)18-5-7-22-8-6-18)12(19(20)21)14-17-9-3-1-2-4-10(9)23-14/h1-4,17H,5-8H2/b13-11-,14-12+.
What are the key properties of (2E)-2-[(E)-2,3-dichloro-3-morpholin-4-yl-1-nitroprop-2-enylidene]-3H-1,3-benzoxazole?
(2E)-2-[(E)-2,3-dichloro-3-morpholin-4-yl-1-nitroprop-2-enylidene]-3H-1,3-benzoxazole has a molecular weight of 358.18 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(E)-2,3-dichloro-3-morpholin-4-yl-1-nitroprop-2-enylidene]-3H-1,3-benzoxazole is sourced from PubChem (CID 6254859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).