(4Z)-2-(2-chloro-4-nitrophenyl)-4-[(5-methylfuran-2-yl)methylidene]-1,3-oxazol-5-one

C15H9ClN2O5 — CID 6512125

IUPAC(4Z)-2-(2-chloro-4-nitrophenyl)-4-[(5-methylfuran-2-yl)methylidene]-1,3-oxazol-5-one
SMILESCc1ccc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3Cl)OC2=O)o1
InChIInChI=1S/C15H9ClN2O5/c1-8-2-4-10(22-8)7-13-15(19)23-14(17-13)11-5-3-9(18(20)21)6-12(11)16/h2-7H,1H3/b13-7-
InChIKeyCOPHSVWJOMFMBI-QPEQYQDCSA-N
MW332.70 g/mol
LogP3.49
Rot. Bonds3

About (4Z)-2-(2-chloro-4-nitrophenyl)-4-[(5-methylfuran-2-yl)methylidene]-1,3-oxazol-5-one

(4Z)-2-(2-chloro-4-nitrophenyl)-4-[(5-methylfuran-2-yl)methylidene]-1,3-oxazol-5-one (PubChem CID 6512125) has the molecular formula C15H9ClN2O5 and a molecular weight of 332.70 g/mol. Its IUPAC name is (4Z)-2-(2-chloro-4-nitrophenyl)-4-[(5-methylfuran-2-yl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(2-chloro-4-nitrophenyl)-4-[(5-methylfuran-2-yl)methylidene]-1,3-oxazol-5-one
PubChem CID6512125
Molecular FormulaC15H9ClN2O5
Molecular Weight332.70 g/mol
Exact Mass332.02
IUPAC Name(4Z)-2-(2-chloro-4-nitrophenyl)-4-[(5-methylfuran-2-yl)methylidene]-1,3-oxazol-5-one
SMILESCc1ccc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3Cl)OC2=O)o1
InChIInChI=1S/C15H9ClN2O5/c1-8-2-4-10(22-8)7-13-15(19)23-14(17-13)11-5-3-9(18(20)21)6-12(11)16/h2-7H,1H3/b13-7-
InChIKeyCOPHSVWJOMFMBI-QPEQYQDCSA-N
XLogP3.49
TPSA94.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.70
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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 (4Z)-2-(2-chloro-4-nitrophenyl)-4-[(5-methylfuran-2-yl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(2-chloro-4-nitrophenyl)-4-[(5-methylfuran-2-yl)methylidene]-1,3-oxazol-5-one (CID 6512125) is (4Z)-2-(2-chloro-4-nitrophenyl)-4-[(5-methylfuran-2-yl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(2-chloro-4-nitrophenyl)-4-[(5-methylfuran-2-yl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(2-chloro-4-nitrophenyl)-4-[(5-methylfuran-2-yl)methylidene]-1,3-oxazol-5-one is Cc1ccc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3Cl)OC2=O)o1.
What is the InChIKey of (4Z)-2-(2-chloro-4-nitrophenyl)-4-[(5-methylfuran-2-yl)methylidene]-1,3-oxazol-5-one?
The InChIKey is COPHSVWJOMFMBI-QPEQYQDCSA-N. The full InChI is InChI=1S/C15H9ClN2O5/c1-8-2-4-10(22-8)7-13-15(19)23-14(17-13)11-5-3-9(18(20)21)6-12(11)16/h2-7H,1H3/b13-7-.
What are the key properties of (4Z)-2-(2-chloro-4-nitrophenyl)-4-[(5-methylfuran-2-yl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-(2-chloro-4-nitrophenyl)-4-[(5-methylfuran-2-yl)methylidene]-1,3-oxazol-5-one has a molecular weight of 332.70 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(2-chloro-4-nitrophenyl)-4-[(5-methylfuran-2-yl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 6512125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).