6-amino-5-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-3H-1,3-benzoxazol-2-one

C14H17N3O4 — CID 115425820

IUPAC6-amino-5-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-3H-1,3-benzoxazol-2-one
SMILESNc1cc2oc(=O)[nH]c2cc1N1CCCC2(C1)OCCO2
InChIInChI=1S/C14H17N3O4/c15-9-6-12-10(16-13(18)21-12)7-11(9)17-3-1-2-14(8-17)19-4-5-20-14/h6-7H,1-5,8,15H2,(H,16,18)
InChIKeyDHLYFFBMEMLGAX-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.05
Rot. Bonds1

About 6-amino-5-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-3H-1,3-benzoxazol-2-one

6-amino-5-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-3H-1,3-benzoxazol-2-one (PubChem CID 115425820) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 6-amino-5-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-amino-5-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-3H-1,3-benzoxazol-2-one
PubChem CID115425820
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name6-amino-5-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-3H-1,3-benzoxazol-2-one
SMILESNc1cc2oc(=O)[nH]c2cc1N1CCCC2(C1)OCCO2
InChIInChI=1S/C14H17N3O4/c15-9-6-12-10(16-13(18)21-12)7-11(9)17-3-1-2-14(8-17)19-4-5-20-14/h6-7H,1-5,8,15H2,(H,16,18)
InChIKeyDHLYFFBMEMLGAX-UHFFFAOYSA-N
XLogP1.05
TPSA93.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-amino-5-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-3H-1,3-benzoxazol-2-one (CID 115425820) is 6-amino-5-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-amino-5-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-amino-5-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-3H-1,3-benzoxazol-2-one is Nc1cc2oc(=O)[nH]c2cc1N1CCCC2(C1)OCCO2.
What is the InChIKey of 6-amino-5-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-3H-1,3-benzoxazol-2-one?
The InChIKey is DHLYFFBMEMLGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c15-9-6-12-10(16-13(18)21-12)7-11(9)17-3-1-2-14(8-17)19-4-5-20-14/h6-7H,1-5,8,15H2,(H,16,18).
What are the key properties of 6-amino-5-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-3H-1,3-benzoxazol-2-one?
6-amino-5-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-3H-1,3-benzoxazol-2-one has a molecular weight of 291.31 g/mol, XLogP of 1.05, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115425820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).