1-[(1Z)-buta-1,3-dienyl]-3-chloro-2,5-dimethylbenzene

C12H13Cl — CID 155007916

IUPAC1-[(1Z)-buta-1,3-dienyl]-3-chloro-2,5-dimethylbenzene
SMILESC=C/C=C\c1cc(C)cc(Cl)c1C
InChIInChI=1S/C12H13Cl/c1-4-5-6-11-7-9(2)8-12(13)10(11)3/h4-8H,1H2,2-3H3/b6-5-
InChIKeyDATXEHCPOAMILH-WAYWQWQTSA-N
MW192.69 g/mol
LogP4.16
Rot. Bonds2

About 1-[(1Z)-buta-1,3-dienyl]-3-chloro-2,5-dimethylbenzene

1-[(1Z)-buta-1,3-dienyl]-3-chloro-2,5-dimethylbenzene (PubChem CID 155007916) has the molecular formula C12H13Cl and a molecular weight of 192.69 g/mol. Its IUPAC name is 1-[(1Z)-buta-1,3-dienyl]-3-chloro-2,5-dimethylbenzene.

Molecular Properties

Compound Name1-[(1Z)-buta-1,3-dienyl]-3-chloro-2,5-dimethylbenzene
PubChem CID155007916
Molecular FormulaC12H13Cl
Molecular Weight192.69 g/mol
Exact Mass192.07
IUPAC Name1-[(1Z)-buta-1,3-dienyl]-3-chloro-2,5-dimethylbenzene
SMILESC=C/C=C\c1cc(C)cc(Cl)c1C
InChIInChI=1S/C12H13Cl/c1-4-5-6-11-7-9(2)8-12(13)10(11)3/h4-8H,1H2,2-3H3/b6-5-
InChIKeyDATXEHCPOAMILH-WAYWQWQTSA-N
XLogP4.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.69
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1Z)-buta-1,3-dienyl]-3-chloro-2,5-dimethylbenzene?
The IUPAC name of 1-[(1Z)-buta-1,3-dienyl]-3-chloro-2,5-dimethylbenzene (CID 155007916) is 1-[(1Z)-buta-1,3-dienyl]-3-chloro-2,5-dimethylbenzene.
What is the SMILES notation for 1-[(1Z)-buta-1,3-dienyl]-3-chloro-2,5-dimethylbenzene?
The canonical SMILES for 1-[(1Z)-buta-1,3-dienyl]-3-chloro-2,5-dimethylbenzene is C=C/C=C\c1cc(C)cc(Cl)c1C.
What is the InChIKey of 1-[(1Z)-buta-1,3-dienyl]-3-chloro-2,5-dimethylbenzene?
The InChIKey is DATXEHCPOAMILH-WAYWQWQTSA-N. The full InChI is InChI=1S/C12H13Cl/c1-4-5-6-11-7-9(2)8-12(13)10(11)3/h4-8H,1H2,2-3H3/b6-5-.
What are the key properties of 1-[(1Z)-buta-1,3-dienyl]-3-chloro-2,5-dimethylbenzene?
1-[(1Z)-buta-1,3-dienyl]-3-chloro-2,5-dimethylbenzene has a molecular weight of 192.69 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1Z)-buta-1,3-dienyl]-3-chloro-2,5-dimethylbenzene is sourced from PubChem (CID 155007916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).