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

C16H8ClIN2O4 — CID 4219568

IUPAC2-(2-chloro-5-nitrophenyl)-4-[(2-iodophenyl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2cc([N+](=O)[O-])ccc2Cl)=NC1=Cc1ccccc1I
InChIInChI=1S/C16H8ClIN2O4/c17-12-6-5-10(20(22)23)8-11(12)15-19-14(16(21)24-15)7-9-3-1-2-4-13(9)18/h1-8H
InChIKeyGCPWMMPELDHFHA-UHFFFAOYSA-N
MW454.61 g/mol
LogP4.20
Rot. Bonds3

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

2-(2-chloro-5-nitrophenyl)-4-[(2-iodophenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 4219568) has the molecular formula C16H8ClIN2O4 and a molecular weight of 454.61 g/mol. Its IUPAC name is 2-(2-chloro-5-nitrophenyl)-4-[(2-iodophenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(2-chloro-5-nitrophenyl)-4-[(2-iodophenyl)methylidene]-1,3-oxazol-5-one
PubChem CID4219568
Molecular FormulaC16H8ClIN2O4
Molecular Weight454.61 g/mol
Exact Mass453.92
IUPAC Name2-(2-chloro-5-nitrophenyl)-4-[(2-iodophenyl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2cc([N+](=O)[O-])ccc2Cl)=NC1=Cc1ccccc1I
InChIInChI=1S/C16H8ClIN2O4/c17-12-6-5-10(20(22)23)8-11(12)15-19-14(16(21)24-15)7-9-3-1-2-4-13(9)18/h1-8H
InChIKeyGCPWMMPELDHFHA-UHFFFAOYSA-N
XLogP4.20
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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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Related Compounds

(4Z)-2-(2-chloro-5-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
CID 1103751
2-(2-chloro-5-nitrophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 3102606
(4Z)-2-(2-chloro-5-nitrophenyl)-4-[(2,5-dimethylphenyl)methylidene]-1,3-oxazol-5-one
CID 19672098
(4Z)-2-(2-chloro-5-nitrophenyl)-4-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19672428
2-(2-chloro-5-iodophenyl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 3095641
2-(2-chloro-5-nitrophenyl)-4-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2875238
(4Z)-2-(2-chloro-5-nitrophenyl)-4-[(5-methylfuran-2-yl)methylidene]-1,3-oxazol-5-one
CID 19672081
(4Z)-2-(2-chloro-5-nitrophenyl)-4-[[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-oxazol-5-one
CID 19672249
(4Z)-2-(2-chloro-5-nitrophenyl)-4-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19672180
(4Z)-4-[(4-bromo-3-nitrophenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one
CID 19672101
4-benzylidene-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one
CID 4237351
(4E)-2-(2-chloro-5-nitrophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1284298

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-nitrophenyl)-4-[(2-iodophenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-(2-chloro-5-nitrophenyl)-4-[(2-iodophenyl)methylidene]-1,3-oxazol-5-one (CID 4219568) is 2-(2-chloro-5-nitrophenyl)-4-[(2-iodophenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-(2-chloro-5-nitrophenyl)-4-[(2-iodophenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-(2-chloro-5-nitrophenyl)-4-[(2-iodophenyl)methylidene]-1,3-oxazol-5-one is O=C1OC(c2cc([N+](=O)[O-])ccc2Cl)=NC1=Cc1ccccc1I.
What is the InChIKey of 2-(2-chloro-5-nitrophenyl)-4-[(2-iodophenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is GCPWMMPELDHFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8ClIN2O4/c17-12-6-5-10(20(22)23)8-11(12)15-19-14(16(21)24-15)7-9-3-1-2-4-13(9)18/h1-8H.
What are the key properties of 2-(2-chloro-5-nitrophenyl)-4-[(2-iodophenyl)methylidene]-1,3-oxazol-5-one?
2-(2-chloro-5-nitrophenyl)-4-[(2-iodophenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 454.61 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-nitrophenyl)-4-[(2-iodophenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 4219568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).