(3R)-7-amino-3,4-dihydro-2H-1,5-benzodioxepin-3-ol

C9H11NO3 — CID 129451298

IUPAC(3R)-7-amino-3,4-dihydro-2H-1,5-benzodioxepin-3-ol
SMILESNc1ccc2c(c1)OC[C@H](O)CO2
InChIInChI=1S/C9H11NO3/c10-6-1-2-8-9(3-6)13-5-7(11)4-12-8/h1-3,7,11H,4-5,10H2/t7-/m1/s1
InChIKeyJJDGUEMXNNSDSW-SSDOTTSWSA-N
MW181.19 g/mol
LogP0.40
Rot. Bonds

About (3R)-7-amino-3,4-dihydro-2H-1,5-benzodioxepin-3-ol

(3R)-7-amino-3,4-dihydro-2H-1,5-benzodioxepin-3-ol (PubChem CID 129451298) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is (3R)-7-amino-3,4-dihydro-2H-1,5-benzodioxepin-3-ol.

Molecular Properties

Compound Name(3R)-7-amino-3,4-dihydro-2H-1,5-benzodioxepin-3-ol
PubChem CID129451298
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name(3R)-7-amino-3,4-dihydro-2H-1,5-benzodioxepin-3-ol
SMILESNc1ccc2c(c1)OC[C@H](O)CO2
InChIInChI=1S/C9H11NO3/c10-6-1-2-8-9(3-6)13-5-7(11)4-12-8/h1-3,7,11H,4-5,10H2/t7-/m1/s1
InChIKeyJJDGUEMXNNSDSW-SSDOTTSWSA-N
XLogP0.40
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

7-methyl-3,4-dihydro-2H-1,5-benzodioxepin-3-ol
CID 16723715
8-amino-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-ol
CID 59020663
(3S)-7-amino-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-ol
CID 141423132
4-aminobenzene-1,2-diol;1,3-benzodioxol-5-amine
CID 161486189
[(3S)-6-amino-2,3-dihydro-1,4-benzodioxin-3-yl]methanol
CID 131182312
2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine
CID 2724802
ethane;2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine
CID 142832225
2,6,9,12,15,19-hexaoxabicyclo[18.4.0]tetracosa-1(20),21,23-trien-22-amine
CID 14294022
2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-amine
CID 2724828
(6-amino-3,4-dihydro-2H-chromen-3-yl)methanol
CID 105438030
[(3S)-7-amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanol
CID 59020655
6-amino-3,4-dihydro-2H-chromene-3-carboxamide
CID 43209471

Frequently Asked Questions

What is the IUPAC name of (3R)-7-amino-3,4-dihydro-2H-1,5-benzodioxepin-3-ol?
The IUPAC name of (3R)-7-amino-3,4-dihydro-2H-1,5-benzodioxepin-3-ol (CID 129451298) is (3R)-7-amino-3,4-dihydro-2H-1,5-benzodioxepin-3-ol.
What is the SMILES notation for (3R)-7-amino-3,4-dihydro-2H-1,5-benzodioxepin-3-ol?
The canonical SMILES for (3R)-7-amino-3,4-dihydro-2H-1,5-benzodioxepin-3-ol is Nc1ccc2c(c1)OC[C@H](O)CO2.
What is the InChIKey of (3R)-7-amino-3,4-dihydro-2H-1,5-benzodioxepin-3-ol?
The InChIKey is JJDGUEMXNNSDSW-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H11NO3/c10-6-1-2-8-9(3-6)13-5-7(11)4-12-8/h1-3,7,11H,4-5,10H2/t7-/m1/s1.
What are the key properties of (3R)-7-amino-3,4-dihydro-2H-1,5-benzodioxepin-3-ol?
(3R)-7-amino-3,4-dihydro-2H-1,5-benzodioxepin-3-ol has a molecular weight of 181.19 g/mol, XLogP of 0.40, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-amino-3,4-dihydro-2H-1,5-benzodioxepin-3-ol is sourced from PubChem (CID 129451298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).