6-amino-5-(2-azabicyclo[2.2.1]heptan-2-yl)-3H-1,3-benzoxazol-2-one

C13H15N3O2 — CID 113307400

IUPAC6-amino-5-(2-azabicyclo[2.2.1]heptan-2-yl)-3H-1,3-benzoxazol-2-one
SMILESNc1cc2oc(=O)[nH]c2cc1N1CC2CCC1C2
InChIInChI=1S/C13H15N3O2/c14-9-4-12-10(15-13(17)18-12)5-11(9)16-6-7-1-2-8(16)3-7/h4-5,7-8H,1-3,6,14H2,(H,15,17)
InChIKeyAAHKTOOQUIUFCA-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.69
Rot. Bonds1

About 6-amino-5-(2-azabicyclo[2.2.1]heptan-2-yl)-3H-1,3-benzoxazol-2-one

6-amino-5-(2-azabicyclo[2.2.1]heptan-2-yl)-3H-1,3-benzoxazol-2-one (PubChem CID 113307400) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 6-amino-5-(2-azabicyclo[2.2.1]heptan-2-yl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-amino-5-(2-azabicyclo[2.2.1]heptan-2-yl)-3H-1,3-benzoxazol-2-one
PubChem CID113307400
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name6-amino-5-(2-azabicyclo[2.2.1]heptan-2-yl)-3H-1,3-benzoxazol-2-one
SMILESNc1cc2oc(=O)[nH]c2cc1N1CC2CCC1C2
InChIInChI=1S/C13H15N3O2/c14-9-4-12-10(15-13(17)18-12)5-11(9)16-6-7-1-2-8(16)3-7/h4-5,7-8H,1-3,6,14H2,(H,15,17)
InChIKeyAAHKTOOQUIUFCA-UHFFFAOYSA-N
XLogP1.69
TPSA75.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.69
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

6-amino-5-(2,5-dimethylmorpholin-4-yl)-3H-1,3-benzoxazol-2-one
CID 115425193
6-amino-5-(3-hydroxypiperidin-1-yl)-3H-1,3-benzoxazol-2-one
CID 113307377
6-amino-5-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3H-1,3-benzoxazol-2-one
CID 115425538
6-amino-5-pyrazol-1-yl-3H-1,3-benzoxazol-2-one
CID 115425828
2-(2-azabicyclo[2.2.1]heptan-2-yl)-5-bromo-4-fluoroaniline
CID 66112490
6-amino-5-(1,4-oxazepan-4-yl)-3H-1,3-benzoxazol-2-one
CID 115425570
6-amino-5-[4-(2-methylpropyl)piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 115425554
6-amino-5-[cyclopentyl(methyl)amino]-3H-1,3-benzoxazol-2-one
CID 115425161
6-amino-5-(oxolan-3-yloxy)-3H-1,3-benzoxazol-2-one
CID 115425982
6-amino-5-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-3H-1,3-benzoxazol-2-one
CID 115425820
6-amino-5-(oxan-4-ylamino)-3H-1,3-benzoxazol-2-one
CID 115425229
6-amino-5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3H-1,3-benzoxazol-2-one
CID 107213926

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-(2-azabicyclo[2.2.1]heptan-2-yl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-amino-5-(2-azabicyclo[2.2.1]heptan-2-yl)-3H-1,3-benzoxazol-2-one (CID 113307400) is 6-amino-5-(2-azabicyclo[2.2.1]heptan-2-yl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-amino-5-(2-azabicyclo[2.2.1]heptan-2-yl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-amino-5-(2-azabicyclo[2.2.1]heptan-2-yl)-3H-1,3-benzoxazol-2-one is Nc1cc2oc(=O)[nH]c2cc1N1CC2CCC1C2.
What is the InChIKey of 6-amino-5-(2-azabicyclo[2.2.1]heptan-2-yl)-3H-1,3-benzoxazol-2-one?
The InChIKey is AAHKTOOQUIUFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c14-9-4-12-10(15-13(17)18-12)5-11(9)16-6-7-1-2-8(16)3-7/h4-5,7-8H,1-3,6,14H2,(H,15,17).
What are the key properties of 6-amino-5-(2-azabicyclo[2.2.1]heptan-2-yl)-3H-1,3-benzoxazol-2-one?
6-amino-5-(2-azabicyclo[2.2.1]heptan-2-yl)-3H-1,3-benzoxazol-2-one has a molecular weight of 245.28 g/mol, XLogP of 1.69, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-(2-azabicyclo[2.2.1]heptan-2-yl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 113307400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).