7-isocyano-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine

C8H7N3O — CID 59019416

IUPAC7-isocyano-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine
SMILES[C-]#[N+]c1cnc2c(c1)OCCN2
InChIInChI=1S/C8H7N3O/c1-9-6-4-7-8(11-5-6)10-2-3-12-7/h4-5H,2-3H2,(H,10,11)
InChIKeyMOBGDZPLJVDEPH-UHFFFAOYSA-N
MW161.16 g/mol
LogP1.44
Rot. Bonds

About 7-isocyano-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine

7-isocyano-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine (PubChem CID 59019416) has the molecular formula C8H7N3O and a molecular weight of 161.16 g/mol. Its IUPAC name is 7-isocyano-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine.

Molecular Properties

Compound Name7-isocyano-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine
PubChem CID59019416
Molecular FormulaC8H7N3O
Molecular Weight161.16 g/mol
Exact Mass161.06
IUPAC Name7-isocyano-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine
SMILES[C-]#[N+]c1cnc2c(c1)OCCN2
InChIInChI=1S/C8H7N3O/c1-9-6-4-7-8(11-5-6)10-2-3-12-7/h4-5H,2-3H2,(H,10,11)
InChIKeyMOBGDZPLJVDEPH-UHFFFAOYSA-N
XLogP1.44
TPSA38.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-isocyano-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine?
The IUPAC name of 7-isocyano-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine (CID 59019416) is 7-isocyano-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine.
What is the SMILES notation for 7-isocyano-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine?
The canonical SMILES for 7-isocyano-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine is [C-]#[N+]c1cnc2c(c1)OCCN2.
What is the InChIKey of 7-isocyano-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine?
The InChIKey is MOBGDZPLJVDEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O/c1-9-6-4-7-8(11-5-6)10-2-3-12-7/h4-5H,2-3H2,(H,10,11).
What are the key properties of 7-isocyano-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine?
7-isocyano-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine has a molecular weight of 161.16 g/mol, XLogP of 1.44, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-isocyano-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine is sourced from PubChem (CID 59019416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).