3-[(2E,4E)-5-chlorohexa-2,4-dien-2-yl]-5-methyl-1,2-oxazole

C10H12ClNO — CID 89381400

IUPAC3-[(2E,4E)-5-chlorohexa-2,4-dien-2-yl]-5-methyl-1,2-oxazole
SMILESC/C(Cl)=C\C=C(/C)c1cc(C)on1
InChIInChI=1S/C10H12ClNO/c1-7(4-5-8(2)11)10-6-9(3)13-12-10/h4-6H,1-3H3/b7-4+,8-5+
InChIKeyUEZHIASJIRMEDM-NSLJXJERSA-N
MW197.66 g/mol
LogP3.53
Rot. Bonds2

About 3-[(2E,4E)-5-chlorohexa-2,4-dien-2-yl]-5-methyl-1,2-oxazole

3-[(2E,4E)-5-chlorohexa-2,4-dien-2-yl]-5-methyl-1,2-oxazole (PubChem CID 89381400) has the molecular formula C10H12ClNO and a molecular weight of 197.66 g/mol. Its IUPAC name is 3-[(2E,4E)-5-chlorohexa-2,4-dien-2-yl]-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-[(2E,4E)-5-chlorohexa-2,4-dien-2-yl]-5-methyl-1,2-oxazole
PubChem CID89381400
Molecular FormulaC10H12ClNO
Molecular Weight197.66 g/mol
Exact Mass197.06
IUPAC Name3-[(2E,4E)-5-chlorohexa-2,4-dien-2-yl]-5-methyl-1,2-oxazole
SMILESC/C(Cl)=C\C=C(/C)c1cc(C)on1
InChIInChI=1S/C10H12ClNO/c1-7(4-5-8(2)11)10-6-9(3)13-12-10/h4-6H,1-3H3/b7-4+,8-5+
InChIKeyUEZHIASJIRMEDM-NSLJXJERSA-N
XLogP3.53
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.66
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-(5-methyl-1,2-oxazol-3-yl)ethanone
CID 144886330
N-(2-chloroprop-2-enyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 115636549
3-chloro-5-methyl-1,2-oxazole;ethane
CID 168950747
4,4,4-trifluoro-1-(5-methyl-1,2-oxazol-3-yl)butan-1-one
CID 161184426
cyclopropyl-(5-methyl-1,2-oxazol-3-yl)methanone
CID 83681907
5-methyl-N-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 3236095
(E)-4-hydroxy-4-(5-methyl-1,2-oxazol-3-yl)-3-nitrosobut-3-en-2-one
CID 135692674
5-methyl-N,N-bis(prop-2-enyl)-1,2-oxazole-3-carboxamide
CID 25237561
5-methyl-N-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]phenyl]-1,2-oxazole-3-carboxamide
CID 58725196
5-methyl-N-(3-oxobutan-2-yl)-1,2-oxazole-3-carboxamide
CID 66157356
5-methyl-3-[(3Z,5Z)-4-(trifluoromethoxy)hepta-1,3,5-trien-3-yl]-1,2-oxazole
CID 144604031
N-[3-(chloromethyl)pentan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 114304703

Frequently Asked Questions

What is the IUPAC name of 3-[(2E,4E)-5-chlorohexa-2,4-dien-2-yl]-5-methyl-1,2-oxazole?
The IUPAC name of 3-[(2E,4E)-5-chlorohexa-2,4-dien-2-yl]-5-methyl-1,2-oxazole (CID 89381400) is 3-[(2E,4E)-5-chlorohexa-2,4-dien-2-yl]-5-methyl-1,2-oxazole.
What is the SMILES notation for 3-[(2E,4E)-5-chlorohexa-2,4-dien-2-yl]-5-methyl-1,2-oxazole?
The canonical SMILES for 3-[(2E,4E)-5-chlorohexa-2,4-dien-2-yl]-5-methyl-1,2-oxazole is C/C(Cl)=C\C=C(/C)c1cc(C)on1.
What is the InChIKey of 3-[(2E,4E)-5-chlorohexa-2,4-dien-2-yl]-5-methyl-1,2-oxazole?
The InChIKey is UEZHIASJIRMEDM-NSLJXJERSA-N. The full InChI is InChI=1S/C10H12ClNO/c1-7(4-5-8(2)11)10-6-9(3)13-12-10/h4-6H,1-3H3/b7-4+,8-5+.
What are the key properties of 3-[(2E,4E)-5-chlorohexa-2,4-dien-2-yl]-5-methyl-1,2-oxazole?
3-[(2E,4E)-5-chlorohexa-2,4-dien-2-yl]-5-methyl-1,2-oxazole has a molecular weight of 197.66 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,4E)-5-chlorohexa-2,4-dien-2-yl]-5-methyl-1,2-oxazole is sourced from PubChem (CID 89381400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).