1-(2',3'-dimethylspiro[bicyclo[4.1.0]hepta-1(6),2,4-triene-7,1'-cyclopropane]-3-yl)ethanone

C13H14O — CID 89146982

IUPAC1-(2',3'-dimethylspiro[bicyclo[4.1.0]hepta-1(6),2,4-triene-7,1'-cyclopropane]-3-yl)ethanone
SMILESCC(=O)c1ccc2c(c1)C21C(C)C1C
InChIInChI=1S/C13H14O/c1-7-8(2)13(7)11-5-4-10(9(3)14)6-12(11)13/h4-8H,1-3H3
InChIKeySBFMOCQZBWLZTE-UHFFFAOYSA-N
MW186.25 g/mol
LogP2.77
Rot. Bonds1

About 1-(2',3'-dimethylspiro[bicyclo[4.1.0]hepta-1(6),2,4-triene-7,1'-cyclopropane]-3-yl)ethanone

1-(2',3'-dimethylspiro[bicyclo[4.1.0]hepta-1(6),2,4-triene-7,1'-cyclopropane]-3-yl)ethanone (PubChem CID 89146982) has the molecular formula C13H14O and a molecular weight of 186.25 g/mol. Its IUPAC name is 1-(2',3'-dimethylspiro[bicyclo[4.1.0]hepta-1(6),2,4-triene-7,1'-cyclopropane]-3-yl)ethanone.

Molecular Properties

Compound Name1-(2',3'-dimethylspiro[bicyclo[4.1.0]hepta-1(6),2,4-triene-7,1'-cyclopropane]-3-yl)ethanone
PubChem CID89146982
Molecular FormulaC13H14O
Molecular Weight186.25 g/mol
Exact Mass186.10
IUPAC Name1-(2',3'-dimethylspiro[bicyclo[4.1.0]hepta-1(6),2,4-triene-7,1'-cyclopropane]-3-yl)ethanone
SMILESCC(=O)c1ccc2c(c1)C21C(C)C1C
InChIInChI=1S/C13H14O/c1-7-8(2)13(7)11-5-4-10(9(3)14)6-12(11)13/h4-8H,1-3H3
InChIKeySBFMOCQZBWLZTE-UHFFFAOYSA-N
XLogP2.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(5,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 58246497
1-(1,2,2,3-tetramethyl-1-propan-2-yl-3H-inden-5-yl)ethanone
CID 23079634
1-(4-acetylphenyl)ethanone;methane
CID 159515104
1-(7-acetylanthracen-2-yl)ethanone
CID 139364083
1-(9,9-difluorofluoren-2-yl)ethanone
CID 145082433
1-[3-(5-acetyl-2-methylphenyl)-4-methylphenyl]ethanone
CID 53409856
1-[3,4-bis(sulfanyl)phenyl]ethanone
CID 158371144
1-(8-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 58246462
1-spiro[2,3-dihydrochromene-4,1'-cyclopropane]-6-ylethanone
CID 175880774
1-(1-acetyl-3,3-dimethyl-2H-indol-6-yl)ethanone
CID 135066750
ethane;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 123573357
CID 163836997
CID 163836997

Frequently Asked Questions

What is the IUPAC name of 1-(2',3'-dimethylspiro[bicyclo[4.1.0]hepta-1(6),2,4-triene-7,1'-cyclopropane]-3-yl)ethanone?
The IUPAC name of 1-(2',3'-dimethylspiro[bicyclo[4.1.0]hepta-1(6),2,4-triene-7,1'-cyclopropane]-3-yl)ethanone (CID 89146982) is 1-(2',3'-dimethylspiro[bicyclo[4.1.0]hepta-1(6),2,4-triene-7,1'-cyclopropane]-3-yl)ethanone.
What is the SMILES notation for 1-(2',3'-dimethylspiro[bicyclo[4.1.0]hepta-1(6),2,4-triene-7,1'-cyclopropane]-3-yl)ethanone?
The canonical SMILES for 1-(2',3'-dimethylspiro[bicyclo[4.1.0]hepta-1(6),2,4-triene-7,1'-cyclopropane]-3-yl)ethanone is CC(=O)c1ccc2c(c1)C21C(C)C1C.
What is the InChIKey of 1-(2',3'-dimethylspiro[bicyclo[4.1.0]hepta-1(6),2,4-triene-7,1'-cyclopropane]-3-yl)ethanone?
The InChIKey is SBFMOCQZBWLZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O/c1-7-8(2)13(7)11-5-4-10(9(3)14)6-12(11)13/h4-8H,1-3H3.
What are the key properties of 1-(2',3'-dimethylspiro[bicyclo[4.1.0]hepta-1(6),2,4-triene-7,1'-cyclopropane]-3-yl)ethanone?
1-(2',3'-dimethylspiro[bicyclo[4.1.0]hepta-1(6),2,4-triene-7,1'-cyclopropane]-3-yl)ethanone has a molecular weight of 186.25 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2',3'-dimethylspiro[bicyclo[4.1.0]hepta-1(6),2,4-triene-7,1'-cyclopropane]-3-yl)ethanone is sourced from PubChem (CID 89146982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).