2-amino-2,3,4,4a,5,5a,7,8-octahydro-1H-pyrido[2,3-g]quinazoline-6-carbonitrile

C12H17N5 — CID 88706912

IUPAC2-amino-2,3,4,4a,5,5a,7,8-octahydro-1H-pyrido[2,3-g]quinazoline-6-carbonitrile
SMILESN#CN1CCC=C2C=C3NC(N)NCC3CC21
InChIInChI=1S/C12H17N5/c13-7-17-3-1-2-8-4-10-9(5-11(8)17)6-15-12(14)16-10/h2,4,9,11-12,15-16H,1,3,5-6,14H2
InChIKeyJAZZPLVMBMSWSG-UHFFFAOYSA-N
MW231.30 g/mol
LogP-0.19
Rot. Bonds

About 2-amino-2,3,4,4a,5,5a,7,8-octahydro-1H-pyrido[2,3-g]quinazoline-6-carbonitrile

2-amino-2,3,4,4a,5,5a,7,8-octahydro-1H-pyrido[2,3-g]quinazoline-6-carbonitrile (PubChem CID 88706912) has the molecular formula C12H17N5 and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-amino-2,3,4,4a,5,5a,7,8-octahydro-1H-pyrido[2,3-g]quinazoline-6-carbonitrile.

Molecular Properties

Compound Name2-amino-2,3,4,4a,5,5a,7,8-octahydro-1H-pyrido[2,3-g]quinazoline-6-carbonitrile
PubChem CID88706912
Molecular FormulaC12H17N5
Molecular Weight231.30 g/mol
Exact Mass231.15
IUPAC Name2-amino-2,3,4,4a,5,5a,7,8-octahydro-1H-pyrido[2,3-g]quinazoline-6-carbonitrile
SMILESN#CN1CCC=C2C=C3NC(N)NCC3CC21
InChIInChI=1S/C12H17N5/c13-7-17-3-1-2-8-4-10-9(5-11(8)17)6-15-12(14)16-10/h2,4,9,11-12,15-16H,1,3,5-6,14H2
InChIKeyJAZZPLVMBMSWSG-UHFFFAOYSA-N
XLogP-0.19
TPSA77.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2,3,4,4a,5,5a,7,8-octahydro-1H-pyrido[2,3-g]quinazoline-6-carbonitrile?
The IUPAC name of 2-amino-2,3,4,4a,5,5a,7,8-octahydro-1H-pyrido[2,3-g]quinazoline-6-carbonitrile (CID 88706912) is 2-amino-2,3,4,4a,5,5a,7,8-octahydro-1H-pyrido[2,3-g]quinazoline-6-carbonitrile.
What is the SMILES notation for 2-amino-2,3,4,4a,5,5a,7,8-octahydro-1H-pyrido[2,3-g]quinazoline-6-carbonitrile?
The canonical SMILES for 2-amino-2,3,4,4a,5,5a,7,8-octahydro-1H-pyrido[2,3-g]quinazoline-6-carbonitrile is N#CN1CCC=C2C=C3NC(N)NCC3CC21.
What is the InChIKey of 2-amino-2,3,4,4a,5,5a,7,8-octahydro-1H-pyrido[2,3-g]quinazoline-6-carbonitrile?
The InChIKey is JAZZPLVMBMSWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5/c13-7-17-3-1-2-8-4-10-9(5-11(8)17)6-15-12(14)16-10/h2,4,9,11-12,15-16H,1,3,5-6,14H2.
What are the key properties of 2-amino-2,3,4,4a,5,5a,7,8-octahydro-1H-pyrido[2,3-g]quinazoline-6-carbonitrile?
2-amino-2,3,4,4a,5,5a,7,8-octahydro-1H-pyrido[2,3-g]quinazoline-6-carbonitrile has a molecular weight of 231.30 g/mol, XLogP of -0.19, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2,3,4,4a,5,5a,7,8-octahydro-1H-pyrido[2,3-g]quinazoline-6-carbonitrile is sourced from PubChem (CID 88706912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).