(4Z)-3-(chloromethyl)-4-(furan-2-ylmethylidene)-1,2-oxazol-5-one

C9H6ClNO3 — CID 51063654

IUPAC(4Z)-3-(chloromethyl)-4-(furan-2-ylmethylidene)-1,2-oxazol-5-one
SMILESO=C1ON=C(CCl)/C1=C/c1ccco1
InChIInChI=1S/C9H6ClNO3/c10-5-8-7(9(12)14-11-8)4-6-2-1-3-13-6/h1-4H,5H2/b7-4-
InChIKeyVYJBJWAFWOFHSB-DAXSKMNVSA-N
MW211.60 g/mol
LogP1.81
Rot. Bonds2

About (4Z)-3-(chloromethyl)-4-(furan-2-ylmethylidene)-1,2-oxazol-5-one

(4Z)-3-(chloromethyl)-4-(furan-2-ylmethylidene)-1,2-oxazol-5-one (PubChem CID 51063654) has the molecular formula C9H6ClNO3 and a molecular weight of 211.60 g/mol. Its IUPAC name is (4Z)-3-(chloromethyl)-4-(furan-2-ylmethylidene)-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-3-(chloromethyl)-4-(furan-2-ylmethylidene)-1,2-oxazol-5-one
PubChem CID51063654
Molecular FormulaC9H6ClNO3
Molecular Weight211.60 g/mol
Exact Mass211.00
IUPAC Name(4Z)-3-(chloromethyl)-4-(furan-2-ylmethylidene)-1,2-oxazol-5-one
SMILESO=C1ON=C(CCl)/C1=C/c1ccco1
InChIInChI=1S/C9H6ClNO3/c10-5-8-7(9(12)14-11-8)4-6-2-1-3-13-6/h1-4H,5H2/b7-4-
InChIKeyVYJBJWAFWOFHSB-DAXSKMNVSA-N
XLogP1.81
TPSA51.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.60
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': 'oxime_2', 'substructure': 'N/A'}

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Related Compounds

4-[(5-bromofuran-2-yl)methylidene]-3-(chloromethyl)-1,2-oxazol-5-one
CID 53407425
(4E)-3-(furan-2-yl)-4-(furan-2-ylmethylidene)-1,2-oxazol-5-one
CID 671181
3-(chloromethyl)-4-[(2-fluorophenyl)methylidene]-1,2-oxazol-5-one
CID 53407392
(4E)-3-(chloromethyl)-4-[(2-ethoxyphenyl)methylidene]-1,2-oxazol-5-one
CID 25220202
(4E)-3-(chloromethyl)-4-[(4-hydroxy-2-methoxyphenyl)methylidene]-1,2-oxazol-5-one
CID 135875759
(4E)-3-(chloromethyl)-4-[(2-chloro-5-nitrophenyl)methylidene]-1,2-oxazol-5-one
CID 25220184
1-butyl-3-(3-chloropropyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 4279308
5-(furan-2-ylmethylidene)-1,2,2,3-tetramethyl-1,3-diazinane-4,6-dione
CID 137477472
4-(furan-2-ylmethylidene)isochromene-1,3-dione
CID 587564
(5E)-1-benzyl-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 2288288
(4Z)-4-(furan-2-ylmethylidene)-1H-isochromen-3-one
CID 11053341
1,2-bis(4-chlorophenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione
CID 127036806

Frequently Asked Questions

What is the IUPAC name of (4Z)-3-(chloromethyl)-4-(furan-2-ylmethylidene)-1,2-oxazol-5-one?
The IUPAC name of (4Z)-3-(chloromethyl)-4-(furan-2-ylmethylidene)-1,2-oxazol-5-one (CID 51063654) is (4Z)-3-(chloromethyl)-4-(furan-2-ylmethylidene)-1,2-oxazol-5-one.
What is the SMILES notation for (4Z)-3-(chloromethyl)-4-(furan-2-ylmethylidene)-1,2-oxazol-5-one?
The canonical SMILES for (4Z)-3-(chloromethyl)-4-(furan-2-ylmethylidene)-1,2-oxazol-5-one is O=C1ON=C(CCl)/C1=C/c1ccco1.
What is the InChIKey of (4Z)-3-(chloromethyl)-4-(furan-2-ylmethylidene)-1,2-oxazol-5-one?
The InChIKey is VYJBJWAFWOFHSB-DAXSKMNVSA-N. The full InChI is InChI=1S/C9H6ClNO3/c10-5-8-7(9(12)14-11-8)4-6-2-1-3-13-6/h1-4H,5H2/b7-4-.
What are the key properties of (4Z)-3-(chloromethyl)-4-(furan-2-ylmethylidene)-1,2-oxazol-5-one?
(4Z)-3-(chloromethyl)-4-(furan-2-ylmethylidene)-1,2-oxazol-5-one has a molecular weight of 211.60 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-3-(chloromethyl)-4-(furan-2-ylmethylidene)-1,2-oxazol-5-one is sourced from PubChem (CID 51063654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).