5,5,6,7,7-pentadeuteriocyclopenta[f][1,3]benzodioxol-6-amine;hydrochloride

C10H12ClNO2 — CID 168797076

IUPAC5,5,6,7,7-pentadeuteriocyclopenta[f][1,3]benzodioxol-6-amine;hydrochloride
SMILESCl.[2H]C1([2H])c2cc3c(cc2C([2H])([2H])C1([2H])N)OCO3
InChIInChI=1S/C10H11NO2.ClH/c11-8-1-6-3-9-10(13-5-12-9)4-7(6)2-8;/h3-4,8H,1-2,5,11H2;1H/i1D2,2D2,8D;
InChIKeyDEZYWEZDXRXACY-VACIXTQESA-N
MW218.69 g/mol
LogP1.26
Rot. Bonds

About 5,5,6,7,7-pentadeuteriocyclopenta[f][1,3]benzodioxol-6-amine;hydrochloride

5,5,6,7,7-pentadeuteriocyclopenta[f][1,3]benzodioxol-6-amine;hydrochloride (PubChem CID 168797076) has the molecular formula C10H12ClNO2 and a molecular weight of 218.69 g/mol. Its IUPAC name is 5,5,6,7,7-pentadeuteriocyclopenta[f][1,3]benzodioxol-6-amine;hydrochloride.

Molecular Properties

Compound Name5,5,6,7,7-pentadeuteriocyclopenta[f][1,3]benzodioxol-6-amine;hydrochloride
PubChem CID168797076
Molecular FormulaC10H12ClNO2
Molecular Weight218.69 g/mol
Exact Mass218.09
IUPAC Name5,5,6,7,7-pentadeuteriocyclopenta[f][1,3]benzodioxol-6-amine;hydrochloride
SMILESCl.[2H]C1([2H])c2cc3c(cc2C([2H])([2H])C1([2H])N)OCO3
InChIInChI=1S/C10H11NO2.ClH/c11-8-1-6-3-9-10(13-5-12-9)4-7(6)2-8;/h3-4,8H,1-2,5,11H2;1H/i1D2,2D2,8D;
InChIKeyDEZYWEZDXRXACY-VACIXTQESA-N
XLogP1.26
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.69
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5,5,6,7,7-pentadeuteriocyclopenta[f][1,3]benzodioxol-6-amine
CID 168797077
6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-6-ylazanium
CID 51419396
1,3-benzodioxole-5,6-diamine;dihydrate
CID 175096617
7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride
CID 12557876
(4R)-4-chloro-9,11-dioxatricyclo[6.3.0.03,6]undeca-1(8),2,6-triene
CID 7055858
6-amino-5,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-7-one
CID 121215736
5,7,16,18-tetraoxa-23-azahexacyclo[10.10.1.02,10.04,8.013,21.015,19]tricosa-2,4(8),9,13,15(19),20-hexaene
CID 19034001
7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-8-amine
CID 43155060
(1R,6S)-6-(1,3-benzodioxol-5-yl)cyclohex-3-en-1-amine;hydrochloride
CID 131875726
2,3,4,6,7,12b-hexahydro-1H-[1,3]benzodioxolo[6,5-a]quinolizin-2-amine
CID 20559728
5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
CID 3618065
6-bromo-5,6-dihydrocyclopenta[f][1,3]benzodioxol-7-one
CID 10944996

Frequently Asked Questions

What is the IUPAC name of 5,5,6,7,7-pentadeuteriocyclopenta[f][1,3]benzodioxol-6-amine;hydrochloride?
The IUPAC name of 5,5,6,7,7-pentadeuteriocyclopenta[f][1,3]benzodioxol-6-amine;hydrochloride (CID 168797076) is 5,5,6,7,7-pentadeuteriocyclopenta[f][1,3]benzodioxol-6-amine;hydrochloride.
What is the SMILES notation for 5,5,6,7,7-pentadeuteriocyclopenta[f][1,3]benzodioxol-6-amine;hydrochloride?
The canonical SMILES for 5,5,6,7,7-pentadeuteriocyclopenta[f][1,3]benzodioxol-6-amine;hydrochloride is Cl.[2H]C1([2H])c2cc3c(cc2C([2H])([2H])C1([2H])N)OCO3.
What is the InChIKey of 5,5,6,7,7-pentadeuteriocyclopenta[f][1,3]benzodioxol-6-amine;hydrochloride?
The InChIKey is DEZYWEZDXRXACY-VACIXTQESA-N. The full InChI is InChI=1S/C10H11NO2.ClH/c11-8-1-6-3-9-10(13-5-12-9)4-7(6)2-8;/h3-4,8H,1-2,5,11H2;1H/i1D2,2D2,8D;.
What are the key properties of 5,5,6,7,7-pentadeuteriocyclopenta[f][1,3]benzodioxol-6-amine;hydrochloride?
5,5,6,7,7-pentadeuteriocyclopenta[f][1,3]benzodioxol-6-amine;hydrochloride has a molecular weight of 218.69 g/mol, XLogP of 1.26, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6,7,7-pentadeuteriocyclopenta[f][1,3]benzodioxol-6-amine;hydrochloride is sourced from PubChem (CID 168797076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).