1,3-benzodioxol-5-yl(cyclohepten-1-yl)methanone

C15H16O3 — CID 114999931

IUPAC1,3-benzodioxol-5-yl(cyclohepten-1-yl)methanone
SMILESO=C(C1=CCCCCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H16O3/c16-15(11-5-3-1-2-4-6-11)12-7-8-13-14(9-12)18-10-17-13/h5,7-9H,1-4,6,10H2
InChIKeyQPWPSLGYTJLJEV-UHFFFAOYSA-N
MW244.29 g/mol
LogP3.49
Rot. Bonds2

About 1,3-benzodioxol-5-yl(cyclohepten-1-yl)methanone

1,3-benzodioxol-5-yl(cyclohepten-1-yl)methanone (PubChem CID 114999931) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl(cyclohepten-1-yl)methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl(cyclohepten-1-yl)methanone
PubChem CID114999931
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name1,3-benzodioxol-5-yl(cyclohepten-1-yl)methanone
SMILESO=C(C1=CCCCCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H16O3/c16-15(11-5-3-1-2-4-6-11)12-7-8-13-14(9-12)18-10-17-13/h5,7-9H,1-4,6,10H2
InChIKeyQPWPSLGYTJLJEV-UHFFFAOYSA-N
XLogP3.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1,3-benzodioxol-5-yl(cyclohepten-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cyclohexen-1-yl(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 62200881
[(1E)-cycloocten-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone
CID 106655875
2-(1,3-benzodioxol-5-yl)-1-(cyclopenten-1-yl)ethanone
CID 168896138
cyclohexen-1-yl(naphthalen-2-yl)methanone
CID 62078640
(4-amino-3-bromophenyl)-(cyclohepten-1-yl)methanone
CID 106655438
1,3-benzodioxol-5-yl(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 43338483
2-(1,3-benzodioxol-5-yl)-2-oxoacetyl chloride
CID 11052984
(4-cyclobutylphenyl)-(cyclohepten-1-yl)methanone
CID 103450541
CID 59303845
CID 59303845
1,3-benzodioxol-5-yl-[4-(dimethylamino)phenyl]methanone
CID 146006397
1,3-benzodioxol-5-yl-(4-tert-butylphenyl)methanone
CID 43337774
1,3-benzodioxol-5-yl-(2,4,6-trifluorophenyl)methanone
CID 43338555

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl(cyclohepten-1-yl)methanone?
The IUPAC name of 1,3-benzodioxol-5-yl(cyclohepten-1-yl)methanone (CID 114999931) is 1,3-benzodioxol-5-yl(cyclohepten-1-yl)methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl(cyclohepten-1-yl)methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl(cyclohepten-1-yl)methanone is O=C(C1=CCCCCC1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-yl(cyclohepten-1-yl)methanone?
The InChIKey is QPWPSLGYTJLJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3/c16-15(11-5-3-1-2-4-6-11)12-7-8-13-14(9-12)18-10-17-13/h5,7-9H,1-4,6,10H2.
What are the key properties of 1,3-benzodioxol-5-yl(cyclohepten-1-yl)methanone?
1,3-benzodioxol-5-yl(cyclohepten-1-yl)methanone has a molecular weight of 244.29 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl(cyclohepten-1-yl)methanone is sourced from PubChem (CID 114999931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).