(Z,4E)-4-(2-chloro-1,3-oxazol-5-yl)-4-(dimethylhydrazinylidene)but-2-enal

C9H10ClN3O2 — CID 155020998

IUPAC(Z,4E)-4-(2-chloro-1,3-oxazol-5-yl)-4-(dimethylhydrazinylidene)but-2-enal
SMILESCN(C)/N=C(\C=C/C=O)c1cnc(Cl)o1
InChIInChI=1S/C9H10ClN3O2/c1-13(2)12-7(4-3-5-14)8-6-11-9(10)15-8/h3-6H,1-2H3/b4-3-,12-7+
InChIKeySWVUBIHJCJNUDD-MJXUXYKOSA-N
MW227.65 g/mol
LogP1.35
Rot. Bonds4

About (Z,4E)-4-(2-chloro-1,3-oxazol-5-yl)-4-(dimethylhydrazinylidene)but-2-enal

(Z,4E)-4-(2-chloro-1,3-oxazol-5-yl)-4-(dimethylhydrazinylidene)but-2-enal (PubChem CID 155020998) has the molecular formula C9H10ClN3O2 and a molecular weight of 227.65 g/mol. Its IUPAC name is (Z,4E)-4-(2-chloro-1,3-oxazol-5-yl)-4-(dimethylhydrazinylidene)but-2-enal.

Molecular Properties

Compound Name(Z,4E)-4-(2-chloro-1,3-oxazol-5-yl)-4-(dimethylhydrazinylidene)but-2-enal
PubChem CID155020998
Molecular FormulaC9H10ClN3O2
Molecular Weight227.65 g/mol
Exact Mass227.05
IUPAC Name(Z,4E)-4-(2-chloro-1,3-oxazol-5-yl)-4-(dimethylhydrazinylidene)but-2-enal
SMILESCN(C)/N=C(\C=C/C=O)c1cnc(Cl)o1
InChIInChI=1S/C9H10ClN3O2/c1-13(2)12-7(4-3-5-14)8-6-11-9(10)15-8/h3-6H,1-2H3/b4-3-,12-7+
InChIKeySWVUBIHJCJNUDD-MJXUXYKOSA-N
XLogP1.35
TPSA58.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.65
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 (Z,4E)-4-(2-chloro-1,3-oxazol-5-yl)-4-(dimethylhydrazinylidene)but-2-enal?
The IUPAC name of (Z,4E)-4-(2-chloro-1,3-oxazol-5-yl)-4-(dimethylhydrazinylidene)but-2-enal (CID 155020998) is (Z,4E)-4-(2-chloro-1,3-oxazol-5-yl)-4-(dimethylhydrazinylidene)but-2-enal.
What is the SMILES notation for (Z,4E)-4-(2-chloro-1,3-oxazol-5-yl)-4-(dimethylhydrazinylidene)but-2-enal?
The canonical SMILES for (Z,4E)-4-(2-chloro-1,3-oxazol-5-yl)-4-(dimethylhydrazinylidene)but-2-enal is CN(C)/N=C(\C=C/C=O)c1cnc(Cl)o1.
What is the InChIKey of (Z,4E)-4-(2-chloro-1,3-oxazol-5-yl)-4-(dimethylhydrazinylidene)but-2-enal?
The InChIKey is SWVUBIHJCJNUDD-MJXUXYKOSA-N. The full InChI is InChI=1S/C9H10ClN3O2/c1-13(2)12-7(4-3-5-14)8-6-11-9(10)15-8/h3-6H,1-2H3/b4-3-,12-7+.
What are the key properties of (Z,4E)-4-(2-chloro-1,3-oxazol-5-yl)-4-(dimethylhydrazinylidene)but-2-enal?
(Z,4E)-4-(2-chloro-1,3-oxazol-5-yl)-4-(dimethylhydrazinylidene)but-2-enal has a molecular weight of 227.65 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4E)-4-(2-chloro-1,3-oxazol-5-yl)-4-(dimethylhydrazinylidene)but-2-enal is sourced from PubChem (CID 155020998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).