2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-amine

C8H13N3O — CID 123396019

IUPAC2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-amine
SMILESCc1nc2c(o1)CCN(N)CC2
InChIInChI=1S/C8H13N3O/c1-6-10-7-2-4-11(9)5-3-8(7)12-6/h2-5,9H2,1H3
InChIKeyBTAIJGZIBIXHEY-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.26
Rot. Bonds

About 2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-amine

2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-amine (PubChem CID 123396019) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-amine.

Molecular Properties

Compound Name2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-amine
PubChem CID123396019
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-amine
SMILESCc1nc2c(o1)CCN(N)CC2
InChIInChI=1S/C8H13N3O/c1-6-10-7-2-4-11(9)5-3-8(7)12-6/h2-5,9H2,1H3
InChIKeyBTAIJGZIBIXHEY-UHFFFAOYSA-N
XLogP0.26
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-amine?
The IUPAC name of 2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-amine (CID 123396019) is 2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-amine.
What is the SMILES notation for 2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-amine?
The canonical SMILES for 2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-amine is Cc1nc2c(o1)CCN(N)CC2.
What is the InChIKey of 2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-amine?
The InChIKey is BTAIJGZIBIXHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c1-6-10-7-2-4-11(9)5-3-8(7)12-6/h2-5,9H2,1H3.
What are the key properties of 2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-amine?
2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-amine has a molecular weight of 167.21 g/mol, XLogP of 0.26, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-amine is sourced from PubChem (CID 123396019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).