4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-3-carbonitrile

C10H11N3O — CID 13066350

IUPAC4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-3-carbonitrile
SMILESN#Cc1cnc2n(c1=O)CCCCC2
InChIInChI=1S/C10H11N3O/c11-6-8-7-12-9-4-2-1-3-5-13(9)10(8)14/h7H,1-5H2
InChIKeyIRIDIPVOTWFODI-UHFFFAOYSA-N
MW189.22 g/mol
LogP0.84
Rot. Bonds

About 4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-3-carbonitrile

4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-3-carbonitrile (PubChem CID 13066350) has the molecular formula C10H11N3O and a molecular weight of 189.22 g/mol. Its IUPAC name is 4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-3-carbonitrile.

Molecular Properties

Compound Name4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-3-carbonitrile
PubChem CID13066350
Molecular FormulaC10H11N3O
Molecular Weight189.22 g/mol
Exact Mass189.09
IUPAC Name4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-3-carbonitrile
SMILESN#Cc1cnc2n(c1=O)CCCCC2
InChIInChI=1S/C10H11N3O/c11-6-8-7-12-9-4-2-1-3-5-13(9)10(8)14/h7H,1-5H2
InChIKeyIRIDIPVOTWFODI-UHFFFAOYSA-N
XLogP0.84
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.22
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-3-carbonitrile?
The IUPAC name of 4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-3-carbonitrile (CID 13066350) is 4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-3-carbonitrile.
What is the SMILES notation for 4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-3-carbonitrile?
The canonical SMILES for 4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-3-carbonitrile is N#Cc1cnc2n(c1=O)CCCCC2.
What is the InChIKey of 4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-3-carbonitrile?
The InChIKey is IRIDIPVOTWFODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O/c11-6-8-7-12-9-4-2-1-3-5-13(9)10(8)14/h7H,1-5H2.
What are the key properties of 4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-3-carbonitrile?
4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-3-carbonitrile has a molecular weight of 189.22 g/mol, XLogP of 0.84, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-3-carbonitrile is sourced from PubChem (CID 13066350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).