7-(2-aminooxyethyl)-5-chloro-2,3-dihydro-1,4-benzodioxin-6-ol

C10H12ClNO4 — CID 117366479

IUPAC7-(2-aminooxyethyl)-5-chloro-2,3-dihydro-1,4-benzodioxin-6-ol
SMILESNOCCc1cc2c(c(Cl)c1O)OCCO2
InChIInChI=1S/C10H12ClNO4/c11-8-9(13)6(1-2-16-12)5-7-10(8)15-4-3-14-7/h5,13H,1-4,12H2
InChIKeyRGRQASVNEKXSNP-UHFFFAOYSA-N
MW245.66 g/mol
LogP1.25
Rot. Bonds3

About 7-(2-aminooxyethyl)-5-chloro-2,3-dihydro-1,4-benzodioxin-6-ol

7-(2-aminooxyethyl)-5-chloro-2,3-dihydro-1,4-benzodioxin-6-ol (PubChem CID 117366479) has the molecular formula C10H12ClNO4 and a molecular weight of 245.66 g/mol. Its IUPAC name is 7-(2-aminooxyethyl)-5-chloro-2,3-dihydro-1,4-benzodioxin-6-ol.

Molecular Properties

Compound Name7-(2-aminooxyethyl)-5-chloro-2,3-dihydro-1,4-benzodioxin-6-ol
PubChem CID117366479
Molecular FormulaC10H12ClNO4
Molecular Weight245.66 g/mol
Exact Mass245.05
IUPAC Name7-(2-aminooxyethyl)-5-chloro-2,3-dihydro-1,4-benzodioxin-6-ol
SMILESNOCCc1cc2c(c(Cl)c1O)OCCO2
InChIInChI=1S/C10H12ClNO4/c11-8-9(13)6(1-2-16-12)5-7-10(8)15-4-3-14-7/h5,13H,1-4,12H2
InChIKeyRGRQASVNEKXSNP-UHFFFAOYSA-N
XLogP1.25
TPSA73.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.66
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-(2-aminooxyethyl)-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117329912
O-[2-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]hydroxylamine
CID 117372291
7-(aminomethyl)-5-chloro-2,3-dihydro-1,4-benzodioxin-6-ol
CID 84681333
5-chloro-7-(3-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117363634
4-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanoic acid
CID 117434314
O-[2-(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]hydroxylamine
CID 117319860
O-[(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine
CID 117331328
O-[2-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]ethyl]hydroxylamine
CID 117326466
O-[2-[7-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]ethyl]hydroxylamine
CID 117364283
O-[2-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]hydroxylamine
CID 117361182
O-[(5-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]hydroxylamine
CID 117307229
4-chloro-6-(hydroxymethyl)-1,3-benzodioxol-5-ol
CID 84671070

Frequently Asked Questions

What is the IUPAC name of 7-(2-aminooxyethyl)-5-chloro-2,3-dihydro-1,4-benzodioxin-6-ol?
The IUPAC name of 7-(2-aminooxyethyl)-5-chloro-2,3-dihydro-1,4-benzodioxin-6-ol (CID 117366479) is 7-(2-aminooxyethyl)-5-chloro-2,3-dihydro-1,4-benzodioxin-6-ol.
What is the SMILES notation for 7-(2-aminooxyethyl)-5-chloro-2,3-dihydro-1,4-benzodioxin-6-ol?
The canonical SMILES for 7-(2-aminooxyethyl)-5-chloro-2,3-dihydro-1,4-benzodioxin-6-ol is NOCCc1cc2c(c(Cl)c1O)OCCO2.
What is the InChIKey of 7-(2-aminooxyethyl)-5-chloro-2,3-dihydro-1,4-benzodioxin-6-ol?
The InChIKey is RGRQASVNEKXSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO4/c11-8-9(13)6(1-2-16-12)5-7-10(8)15-4-3-14-7/h5,13H,1-4,12H2.
What are the key properties of 7-(2-aminooxyethyl)-5-chloro-2,3-dihydro-1,4-benzodioxin-6-ol?
7-(2-aminooxyethyl)-5-chloro-2,3-dihydro-1,4-benzodioxin-6-ol has a molecular weight of 245.66 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-aminooxyethyl)-5-chloro-2,3-dihydro-1,4-benzodioxin-6-ol is sourced from PubChem (CID 117366479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).