(4E)-3-(chloromethyl)-4-[(2-chloro-5-nitrophenyl)methylidene]-1,2-oxazol-5-one

C11H6Cl2N2O4 — CID 25220184

IUPAC(4E)-3-(chloromethyl)-4-[(2-chloro-5-nitrophenyl)methylidene]-1,2-oxazol-5-one
SMILESO=C1ON=C(CCl)/C1=C\c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C11H6Cl2N2O4/c12-5-10-8(11(16)19-14-10)4-6-3-7(15(17)18)1-2-9(6)13/h1-4H,5H2/b8-4+
InChIKeyLDIXNKWKXODYHB-XBXARRHUSA-N
MW301.09 g/mol
LogP2.78
Rot. Bonds3

About (4E)-3-(chloromethyl)-4-[(2-chloro-5-nitrophenyl)methylidene]-1,2-oxazol-5-one

(4E)-3-(chloromethyl)-4-[(2-chloro-5-nitrophenyl)methylidene]-1,2-oxazol-5-one (PubChem CID 25220184) has the molecular formula C11H6Cl2N2O4 and a molecular weight of 301.09 g/mol. Its IUPAC name is (4E)-3-(chloromethyl)-4-[(2-chloro-5-nitrophenyl)methylidene]-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4E)-3-(chloromethyl)-4-[(2-chloro-5-nitrophenyl)methylidene]-1,2-oxazol-5-one
PubChem CID25220184
Molecular FormulaC11H6Cl2N2O4
Molecular Weight301.09 g/mol
Exact Mass299.97
IUPAC Name(4E)-3-(chloromethyl)-4-[(2-chloro-5-nitrophenyl)methylidene]-1,2-oxazol-5-one
SMILESO=C1ON=C(CCl)/C1=C\c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C11H6Cl2N2O4/c12-5-10-8(11(16)19-14-10)4-6-3-7(15(17)18)1-2-9(6)13/h1-4H,5H2/b8-4+
InChIKeyLDIXNKWKXODYHB-XBXARRHUSA-N
XLogP2.78
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.09
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Related Compounds

3-(chloromethyl)-4-[(2-fluorophenyl)methylidene]-1,2-oxazol-5-one
CID 53407392
4-[(2-chlorophenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one
CID 171131867
5-[(2-chloro-5-nitrophenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 5048192
(4Z)-3-(chloromethyl)-4-(furan-2-ylmethylidene)-1,2-oxazol-5-one
CID 51063654
4-[(5-bromofuran-2-yl)methylidene]-3-(chloromethyl)-1,2-oxazol-5-one
CID 53407425
(4E)-4-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 164668160
(E)-3-(2-chloro-5-nitrophenyl)prop-2-enoate
CID 6921604
(4Z)-4-[(2-chloro-5-nitrophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 9312879
5-(4-bromophenyl)-3-[(2-chloro-5-nitrophenyl)methylidene]furan-2-one
CID 2880421
(E)-1-(2-chloro-5-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 6861205
methyl (4Z)-4-[(2-chloro-5-nitrophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate
CID 21373291
1-chloro-4-nitro-2-[(E)-2-nitrobut-1-enyl]benzene
CID 55016924

Frequently Asked Questions

What is the IUPAC name of (4E)-3-(chloromethyl)-4-[(2-chloro-5-nitrophenyl)methylidene]-1,2-oxazol-5-one?
The IUPAC name of (4E)-3-(chloromethyl)-4-[(2-chloro-5-nitrophenyl)methylidene]-1,2-oxazol-5-one (CID 25220184) is (4E)-3-(chloromethyl)-4-[(2-chloro-5-nitrophenyl)methylidene]-1,2-oxazol-5-one.
What is the SMILES notation for (4E)-3-(chloromethyl)-4-[(2-chloro-5-nitrophenyl)methylidene]-1,2-oxazol-5-one?
The canonical SMILES for (4E)-3-(chloromethyl)-4-[(2-chloro-5-nitrophenyl)methylidene]-1,2-oxazol-5-one is O=C1ON=C(CCl)/C1=C\c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of (4E)-3-(chloromethyl)-4-[(2-chloro-5-nitrophenyl)methylidene]-1,2-oxazol-5-one?
The InChIKey is LDIXNKWKXODYHB-XBXARRHUSA-N. The full InChI is InChI=1S/C11H6Cl2N2O4/c12-5-10-8(11(16)19-14-10)4-6-3-7(15(17)18)1-2-9(6)13/h1-4H,5H2/b8-4+.
What are the key properties of (4E)-3-(chloromethyl)-4-[(2-chloro-5-nitrophenyl)methylidene]-1,2-oxazol-5-one?
(4E)-3-(chloromethyl)-4-[(2-chloro-5-nitrophenyl)methylidene]-1,2-oxazol-5-one has a molecular weight of 301.09 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-(chloromethyl)-4-[(2-chloro-5-nitrophenyl)methylidene]-1,2-oxazol-5-one is sourced from PubChem (CID 25220184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).