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

C16H9BrN2O4 — CID 1107376

IUPAC(4Z)-3-(4-bromophenyl)-4-[(3-nitrophenyl)methylidene]-1,2-oxazol-5-one
SMILESO=C1ON=C(c2ccc(Br)cc2)/C1=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H9BrN2O4/c17-12-6-4-11(5-7-12)15-14(16(20)23-18-15)9-10-2-1-3-13(8-10)19(21)22/h1-9H/b14-9-
InChIKeyJVYWSMSDPZECQQ-ZROIWOOFSA-N
MW373.16 g/mol
LogP3.70
Rot. Bonds3

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

(4Z)-3-(4-bromophenyl)-4-[(3-nitrophenyl)methylidene]-1,2-oxazol-5-one (PubChem CID 1107376) has the molecular formula C16H9BrN2O4 and a molecular weight of 373.16 g/mol. Its IUPAC name is (4Z)-3-(4-bromophenyl)-4-[(3-nitrophenyl)methylidene]-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-3-(4-bromophenyl)-4-[(3-nitrophenyl)methylidene]-1,2-oxazol-5-one
PubChem CID1107376
Molecular FormulaC16H9BrN2O4
Molecular Weight373.16 g/mol
Exact Mass371.97
IUPAC Name(4Z)-3-(4-bromophenyl)-4-[(3-nitrophenyl)methylidene]-1,2-oxazol-5-one
SMILESO=C1ON=C(c2ccc(Br)cc2)/C1=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H9BrN2O4/c17-12-6-4-11(5-7-12)15-14(16(20)23-18-15)9-10-2-1-3-13(8-10)19(21)22/h1-9H/b14-9-
InChIKeyJVYWSMSDPZECQQ-ZROIWOOFSA-N
XLogP3.70
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.16
LogP ≤ 53.70
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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)-3-(4-bromophenyl)-4-[(3-nitrophenyl)methylidene]-1,2-oxazol-5-one?
The IUPAC name of (4Z)-3-(4-bromophenyl)-4-[(3-nitrophenyl)methylidene]-1,2-oxazol-5-one (CID 1107376) is (4Z)-3-(4-bromophenyl)-4-[(3-nitrophenyl)methylidene]-1,2-oxazol-5-one.
What is the SMILES notation for (4Z)-3-(4-bromophenyl)-4-[(3-nitrophenyl)methylidene]-1,2-oxazol-5-one?
The canonical SMILES for (4Z)-3-(4-bromophenyl)-4-[(3-nitrophenyl)methylidene]-1,2-oxazol-5-one is O=C1ON=C(c2ccc(Br)cc2)/C1=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (4Z)-3-(4-bromophenyl)-4-[(3-nitrophenyl)methylidene]-1,2-oxazol-5-one?
The InChIKey is JVYWSMSDPZECQQ-ZROIWOOFSA-N. The full InChI is InChI=1S/C16H9BrN2O4/c17-12-6-4-11(5-7-12)15-14(16(20)23-18-15)9-10-2-1-3-13(8-10)19(21)22/h1-9H/b14-9-.
What are the key properties of (4Z)-3-(4-bromophenyl)-4-[(3-nitrophenyl)methylidene]-1,2-oxazol-5-one?
(4Z)-3-(4-bromophenyl)-4-[(3-nitrophenyl)methylidene]-1,2-oxazol-5-one has a molecular weight of 373.16 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-3-(4-bromophenyl)-4-[(3-nitrophenyl)methylidene]-1,2-oxazol-5-one is sourced from PubChem (CID 1107376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).