5-[(1Z)-3-chlorobuta-1,3-dienyl]-3,4-dimethyl-1,3-oxazol-2-one

C9H10ClNO2 — CID 155359801

IUPAC5-[(1Z)-3-chlorobuta-1,3-dienyl]-3,4-dimethyl-1,3-oxazol-2-one
SMILESC=C(Cl)/C=C\c1oc(=O)n(C)c1C
InChIInChI=1S/C9H10ClNO2/c1-6(10)4-5-8-7(2)11(3)9(12)13-8/h4-5H,1H2,2-3H3/b5-4-
InChIKeyQIWTXIMAHJCJMK-PLNGDYQASA-N
MW199.64 g/mol
LogP2.05
Rot. Bonds2

About 5-[(1Z)-3-chlorobuta-1,3-dienyl]-3,4-dimethyl-1,3-oxazol-2-one

5-[(1Z)-3-chlorobuta-1,3-dienyl]-3,4-dimethyl-1,3-oxazol-2-one (PubChem CID 155359801) has the molecular formula C9H10ClNO2 and a molecular weight of 199.64 g/mol. Its IUPAC name is 5-[(1Z)-3-chlorobuta-1,3-dienyl]-3,4-dimethyl-1,3-oxazol-2-one.

Molecular Properties

Compound Name5-[(1Z)-3-chlorobuta-1,3-dienyl]-3,4-dimethyl-1,3-oxazol-2-one
PubChem CID155359801
Molecular FormulaC9H10ClNO2
Molecular Weight199.64 g/mol
Exact Mass199.04
IUPAC Name5-[(1Z)-3-chlorobuta-1,3-dienyl]-3,4-dimethyl-1,3-oxazol-2-one
SMILESC=C(Cl)/C=C\c1oc(=O)n(C)c1C
InChIInChI=1S/C9H10ClNO2/c1-6(10)4-5-8-7(2)11(3)9(12)13-8/h4-5H,1H2,2-3H3/b5-4-
InChIKeyQIWTXIMAHJCJMK-PLNGDYQASA-N
XLogP2.05
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.64
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1Z)-3-chlorobuta-1,3-dienyl]-3,4-dimethyl-1,3-oxazol-2-one?
The IUPAC name of 5-[(1Z)-3-chlorobuta-1,3-dienyl]-3,4-dimethyl-1,3-oxazol-2-one (CID 155359801) is 5-[(1Z)-3-chlorobuta-1,3-dienyl]-3,4-dimethyl-1,3-oxazol-2-one.
What is the SMILES notation for 5-[(1Z)-3-chlorobuta-1,3-dienyl]-3,4-dimethyl-1,3-oxazol-2-one?
The canonical SMILES for 5-[(1Z)-3-chlorobuta-1,3-dienyl]-3,4-dimethyl-1,3-oxazol-2-one is C=C(Cl)/C=C\c1oc(=O)n(C)c1C.
What is the InChIKey of 5-[(1Z)-3-chlorobuta-1,3-dienyl]-3,4-dimethyl-1,3-oxazol-2-one?
The InChIKey is QIWTXIMAHJCJMK-PLNGDYQASA-N. The full InChI is InChI=1S/C9H10ClNO2/c1-6(10)4-5-8-7(2)11(3)9(12)13-8/h4-5H,1H2,2-3H3/b5-4-.
What are the key properties of 5-[(1Z)-3-chlorobuta-1,3-dienyl]-3,4-dimethyl-1,3-oxazol-2-one?
5-[(1Z)-3-chlorobuta-1,3-dienyl]-3,4-dimethyl-1,3-oxazol-2-one has a molecular weight of 199.64 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1Z)-3-chlorobuta-1,3-dienyl]-3,4-dimethyl-1,3-oxazol-2-one is sourced from PubChem (CID 155359801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).