1,3-benzodioxol-5-yl(morpholin-4-yl)methanone

C12H13NO4 — CID 785894

IUPAC1,3-benzodioxol-5-yl(morpholin-4-yl)methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCOCC1
InChIInChI=1S/C12H13NO4/c14-12(13-3-5-15-6-4-13)9-1-2-10-11(7-9)17-8-16-10/h1-2,7H,3-6,8H2
InChIKeyJIOZHSSMPMWZQB-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.89
Rot. Bonds1

About 1,3-benzodioxol-5-yl(morpholin-4-yl)methanone

1,3-benzodioxol-5-yl(morpholin-4-yl)methanone (PubChem CID 785894) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl(morpholin-4-yl)methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl(morpholin-4-yl)methanone
PubChem CID785894
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name1,3-benzodioxol-5-yl(morpholin-4-yl)methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCOCC1
InChIInChI=1S/C12H13NO4/c14-12(13-3-5-15-6-4-13)9-1-2-10-11(7-9)17-8-16-10/h1-2,7H,3-6,8H2
InChIKeyJIOZHSSMPMWZQB-UHFFFAOYSA-N
XLogP0.89
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Itopride
CID 3792
Trimetozine
CID 12478
Itopride Hydrochloride
CID 129791
1,3-Benzodioxol-5-yl-1-piperidinylmethanone
CID 1370
N-(1-Propylbutyl)-1,3-benzodioxole-5-carboxamide
CID 22831877
N-(2-phenylethyl)-1,3-benzodioxole-5-carboxamide
CID 669595
CX-546
CID 2890
N-cyclohexyl-1,3-benzodioxole-5-carboxamide
CID 669586
Benzo[1,3]dioxol-5-yl-(4-benzyl-piperidin-1-yl)-methanone
CID 669592
Piperazine, 1-benzoyl-4-piperonyl-
CID 201764
Pyrrolidine, 1-(1,3-benzodioxol-5-ylcarbonyl)-
CID 785832
4-(3-(1,3-Benzodioxol-5-yl)-1-oxo-2-propenyl)morpholine
CID 682145

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl(morpholin-4-yl)methanone?
The IUPAC name of 1,3-benzodioxol-5-yl(morpholin-4-yl)methanone (CID 785894) is 1,3-benzodioxol-5-yl(morpholin-4-yl)methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl(morpholin-4-yl)methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl(morpholin-4-yl)methanone is O=C(c1ccc2c(c1)OCO2)N1CCOCC1.
What is the InChIKey of 1,3-benzodioxol-5-yl(morpholin-4-yl)methanone?
The InChIKey is JIOZHSSMPMWZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c14-12(13-3-5-15-6-4-13)9-1-2-10-11(7-9)17-8-16-10/h1-2,7H,3-6,8H2.
What are the key properties of 1,3-benzodioxol-5-yl(morpholin-4-yl)methanone?
1,3-benzodioxol-5-yl(morpholin-4-yl)methanone has a molecular weight of 235.24 g/mol, XLogP of 0.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl(morpholin-4-yl)methanone is sourced from PubChem (CID 785894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).