2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylazaniumyl)acetate

C11H13NO4 — CID 28897251

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylazaniumyl)acetate
SMILESO=C([O-])C[NH2+]c1ccc2c(c1)OCCCO2
InChIInChI=1S/C11H13NO4/c13-11(14)7-12-8-2-3-9-10(6-8)16-5-1-4-15-9/h2-3,6,12H,1,4-5,7H2,(H,13,14)
InChIKeyTZAFQWXMMUQTSA-UHFFFAOYSA-N
MW223.23 g/mol
LogP-1.21
Rot. Bonds3

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylazaniumyl)acetate

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylazaniumyl)acetate (PubChem CID 28897251) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylazaniumyl)acetate.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylazaniumyl)acetate
PubChem CID28897251
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylazaniumyl)acetate
SMILESO=C([O-])C[NH2+]c1ccc2c(c1)OCCCO2
InChIInChI=1S/C11H13NO4/c13-11(14)7-12-8-2-3-9-10(6-8)16-5-1-4-15-9/h2-3,6,12H,1,4-5,7H2,(H,13,14)
InChIKeyTZAFQWXMMUQTSA-UHFFFAOYSA-N
XLogP-1.21
TPSA75.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 5-1.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetate
CID 7443094
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxopropanoic acid
CID 116917943
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 4102149
2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)acetate
CID 7081819
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,4-dimethylpentane-1,3-dione
CID 28896519
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-1-carboxamide
CID 115578699
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyacetamide
CID 16769727
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenol
CID 83128683
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxopentanamide
CID 60638238
3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylurea
CID 66502369
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79410251
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)propan-2-one
CID 115480444

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylazaniumyl)acetate?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylazaniumyl)acetate (CID 28897251) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylazaniumyl)acetate.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylazaniumyl)acetate?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylazaniumyl)acetate is O=C([O-])C[NH2+]c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylazaniumyl)acetate?
The InChIKey is TZAFQWXMMUQTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c13-11(14)7-12-8-2-3-9-10(6-8)16-5-1-4-15-9/h2-3,6,12H,1,4-5,7H2,(H,13,14).
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylazaniumyl)acetate?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylazaniumyl)acetate has a molecular weight of 223.23 g/mol, XLogP of -1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylazaniumyl)acetate is sourced from PubChem (CID 28897251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).