3-cyclopropyl-2-hydroxycyclohepta-2,4,6-trien-1-one

C10H10O2 — CID 157394257

IUPAC3-cyclopropyl-2-hydroxycyclohepta-2,4,6-trien-1-one
SMILESO=c1ccccc(C2CC2)c1O
InChIInChI=1S/C10H10O2/c11-9-4-2-1-3-8(10(9)12)7-5-6-7/h1-4,7H,5-6H2,(H,11,12)
InChIKeyZENJTJURMPYMLS-UHFFFAOYSA-N
MW162.19 g/mol
LogP1.63
Rot. Bonds1

About 3-cyclopropyl-2-hydroxycyclohepta-2,4,6-trien-1-one

3-cyclopropyl-2-hydroxycyclohepta-2,4,6-trien-1-one (PubChem CID 157394257) has the molecular formula C10H10O2 and a molecular weight of 162.19 g/mol. Its IUPAC name is 3-cyclopropyl-2-hydroxycyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name3-cyclopropyl-2-hydroxycyclohepta-2,4,6-trien-1-one
PubChem CID157394257
Molecular FormulaC10H10O2
Molecular Weight162.19 g/mol
Exact Mass162.07
IUPAC Name3-cyclopropyl-2-hydroxycyclohepta-2,4,6-trien-1-one
SMILESO=c1ccccc(C2CC2)c1O
InChIInChI=1S/C10H10O2/c11-9-4-2-1-3-8(10(9)12)7-5-6-7/h1-4,7H,5-6H2,(H,11,12)
InChIKeyZENJTJURMPYMLS-UHFFFAOYSA-N
XLogP1.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-hydroxycyclohepta-2,4,6-trien-1-one?
The IUPAC name of 3-cyclopropyl-2-hydroxycyclohepta-2,4,6-trien-1-one (CID 157394257) is 3-cyclopropyl-2-hydroxycyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 3-cyclopropyl-2-hydroxycyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 3-cyclopropyl-2-hydroxycyclohepta-2,4,6-trien-1-one is O=c1ccccc(C2CC2)c1O.
What is the InChIKey of 3-cyclopropyl-2-hydroxycyclohepta-2,4,6-trien-1-one?
The InChIKey is ZENJTJURMPYMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2/c11-9-4-2-1-3-8(10(9)12)7-5-6-7/h1-4,7H,5-6H2,(H,11,12).
What are the key properties of 3-cyclopropyl-2-hydroxycyclohepta-2,4,6-trien-1-one?
3-cyclopropyl-2-hydroxycyclohepta-2,4,6-trien-1-one has a molecular weight of 162.19 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-2-hydroxycyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 157394257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).