2-chlorocyclohepta-2,4,6-trien-1-one

C7H5ClO — CID 19691

IUPAC2-chlorocyclohepta-2,4,6-trien-1-one
SMILESO=c1cccccc1Cl
InChIInChI=1S/C7H5ClO/c8-6-4-2-1-3-5-7(6)9/h1-5H
InChIKeyMTHNMAUDCHXFMM-UHFFFAOYSA-N
MW140.57 g/mol
LogP1.70
Rot. Bonds

About 2-chlorocyclohepta-2,4,6-trien-1-one

2-chlorocyclohepta-2,4,6-trien-1-one (PubChem CID 19691) has the molecular formula C7H5ClO and a molecular weight of 140.57 g/mol. Its IUPAC name is 2-chlorocyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-chlorocyclohepta-2,4,6-trien-1-one
PubChem CID19691
Molecular FormulaC7H5ClO
Molecular Weight140.57 g/mol
Exact Mass140.00
IUPAC Name2-chlorocyclohepta-2,4,6-trien-1-one
SMILESO=c1cccccc1Cl
InChIInChI=1S/C7H5ClO/c8-6-4-2-1-3-5-7(6)9/h1-5H
InChIKeyMTHNMAUDCHXFMM-UHFFFAOYSA-N
XLogP1.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.57
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,7-dichlorocyclohepta-2,4,6-trien-1-one
CID 101073282
azane;1,2-dichlorobenzene
CID 70584322
chlorobenzene;1,2-dichlorobenzene
CID 22250607
1,2-dichlorobenzene;hydrate;hydrochloride
CID 141479272
carbonic acid;2-chlorophenol
CID 163958261
2-hydroxycyclohepta-2,4,6-trien-1-one;nickel(2+)
CID 23036585
sodium 2-hydroxycyclohepta-2,4,6-trien-1-one
CID 23036587
1,2-dichlorobenzene;dichlorozinc
CID 175431484
1,2-dichlorobenzene;naphthalene
CID 162050769
chlorobenzene;chloroform;1,2-dichlorobenzene
CID 159790050
calcium;1,2-dichlorobenzene;diformate
CID 174875023
ethene;2-hydroxycyclohepta-2,4,6-trien-1-one
CID 88801051

Frequently Asked Questions

What is the IUPAC name of 2-chlorocyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-chlorocyclohepta-2,4,6-trien-1-one (CID 19691) is 2-chlorocyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-chlorocyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-chlorocyclohepta-2,4,6-trien-1-one is O=c1cccccc1Cl.
What is the InChIKey of 2-chlorocyclohepta-2,4,6-trien-1-one?
The InChIKey is MTHNMAUDCHXFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClO/c8-6-4-2-1-3-5-7(6)9/h1-5H.
What are the key properties of 2-chlorocyclohepta-2,4,6-trien-1-one?
2-chlorocyclohepta-2,4,6-trien-1-one has a molecular weight of 140.57 g/mol, XLogP of 1.70, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorocyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 19691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).