1-(3-chloro-4-methoxycyclohexa-1,5-dien-1-yl)ethanone

C9H11ClO2 — CID 89390528

IUPAC1-(3-chloro-4-methoxycyclohexa-1,5-dien-1-yl)ethanone
SMILESCOC1C=CC(C(C)=O)=CC1Cl
InChIInChI=1S/C9H11ClO2/c1-6(11)7-3-4-9(12-2)8(10)5-7/h3-5,8-9H,1-2H3
InChIKeyYDGFVCPVBRSYAV-UHFFFAOYSA-N
MW186.64 g/mol
LogP1.69
Rot. Bonds2

About 1-(3-chloro-4-methoxycyclohexa-1,5-dien-1-yl)ethanone

1-(3-chloro-4-methoxycyclohexa-1,5-dien-1-yl)ethanone (PubChem CID 89390528) has the molecular formula C9H11ClO2 and a molecular weight of 186.64 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxycyclohexa-1,5-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(3-chloro-4-methoxycyclohexa-1,5-dien-1-yl)ethanone
PubChem CID89390528
Molecular FormulaC9H11ClO2
Molecular Weight186.64 g/mol
Exact Mass186.04
IUPAC Name1-(3-chloro-4-methoxycyclohexa-1,5-dien-1-yl)ethanone
SMILESCOC1C=CC(C(C)=O)=CC1Cl
InChIInChI=1S/C9H11ClO2/c1-6(11)7-3-4-9(12-2)8(10)5-7/h3-5,8-9H,1-2H3
InChIKeyYDGFVCPVBRSYAV-UHFFFAOYSA-N
XLogP1.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.64
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxycyclohexa-1,5-dien-1-yl)ethanone?
The IUPAC name of 1-(3-chloro-4-methoxycyclohexa-1,5-dien-1-yl)ethanone (CID 89390528) is 1-(3-chloro-4-methoxycyclohexa-1,5-dien-1-yl)ethanone.
What is the SMILES notation for 1-(3-chloro-4-methoxycyclohexa-1,5-dien-1-yl)ethanone?
The canonical SMILES for 1-(3-chloro-4-methoxycyclohexa-1,5-dien-1-yl)ethanone is COC1C=CC(C(C)=O)=CC1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxycyclohexa-1,5-dien-1-yl)ethanone?
The InChIKey is YDGFVCPVBRSYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO2/c1-6(11)7-3-4-9(12-2)8(10)5-7/h3-5,8-9H,1-2H3.
What are the key properties of 1-(3-chloro-4-methoxycyclohexa-1,5-dien-1-yl)ethanone?
1-(3-chloro-4-methoxycyclohexa-1,5-dien-1-yl)ethanone has a molecular weight of 186.64 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxycyclohexa-1,5-dien-1-yl)ethanone is sourced from PubChem (CID 89390528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).