3-[(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)amino]pyridazine-4-carbonitrile

C12H15N5O — CID 80515067

IUPAC3-[(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)amino]pyridazine-4-carbonitrile
SMILESN#Cc1ccnnc1NC1C(N)C2CCCOC21
InChIInChI=1S/C12H15N5O/c13-6-7-3-4-15-17-12(7)16-10-9(14)8-2-1-5-18-11(8)10/h3-4,8-11H,1-2,5,14H2,(H,16,17)
InChIKeyJRPCGJCISWFTDS-UHFFFAOYSA-N
MW245.29 g/mol
LogP0.26
Rot. Bonds2

About 3-[(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)amino]pyridazine-4-carbonitrile

3-[(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)amino]pyridazine-4-carbonitrile (PubChem CID 80515067) has the molecular formula C12H15N5O and a molecular weight of 245.29 g/mol. Its IUPAC name is 3-[(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)amino]pyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)amino]pyridazine-4-carbonitrile
PubChem CID80515067
Molecular FormulaC12H15N5O
Molecular Weight245.29 g/mol
Exact Mass245.13
IUPAC Name3-[(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)amino]pyridazine-4-carbonitrile
SMILESN#Cc1ccnnc1NC1C(N)C2CCCOC21
InChIInChI=1S/C12H15N5O/c13-6-7-3-4-15-17-12(7)16-10-9(14)8-2-1-5-18-11(8)10/h3-4,8-11H,1-2,5,14H2,(H,16,17)
InChIKeyJRPCGJCISWFTDS-UHFFFAOYSA-N
XLogP0.26
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

8-N-pyridin-4-yl-2-oxabicyclo[4.2.0]octane-7,8-diamine
CID 66211752
8-N-(6-methylpyridazin-3-yl)-2-oxabicyclo[4.2.0]octane-7,8-diamine
CID 66211559
3-[[(1R,2R)-2-aminocyclohexyl]amino]pyridazine-4-carbonitrile
CID 102738669
4-[(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)amino]-3-chlorobenzonitrile
CID 66213112
8-N-thieno[3,2-c]pyridin-4-yl-2-oxabicyclo[4.2.0]octane-7,8-diamine
CID 66211171
2-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-5-(trifluoromethyl)benzonitrile
CID 66212099
2-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]quinoline-4-carbonitrile
CID 66211507
N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-4-cyanobenzenesulfonamide
CID 66210964
4-[(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136978592
8-N-(6-ethyl-2-methylpyrimidin-4-yl)-2-oxabicyclo[4.2.0]octane-7,8-diamine
CID 66211179
3-(oxan-2-ylmethylamino)pyridazine-4-carbonitrile
CID 80510609
3-[(4-methylcyclohexyl)amino]pyridazine-4-carbonitrile
CID 80509395

Frequently Asked Questions

What is the IUPAC name of 3-[(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)amino]pyridazine-4-carbonitrile?
The IUPAC name of 3-[(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)amino]pyridazine-4-carbonitrile (CID 80515067) is 3-[(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)amino]pyridazine-4-carbonitrile.
What is the SMILES notation for 3-[(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)amino]pyridazine-4-carbonitrile?
The canonical SMILES for 3-[(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)amino]pyridazine-4-carbonitrile is N#Cc1ccnnc1NC1C(N)C2CCCOC21.
What is the InChIKey of 3-[(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)amino]pyridazine-4-carbonitrile?
The InChIKey is JRPCGJCISWFTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O/c13-6-7-3-4-15-17-12(7)16-10-9(14)8-2-1-5-18-11(8)10/h3-4,8-11H,1-2,5,14H2,(H,16,17).
What are the key properties of 3-[(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)amino]pyridazine-4-carbonitrile?
3-[(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)amino]pyridazine-4-carbonitrile has a molecular weight of 245.29 g/mol, XLogP of 0.26, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)amino]pyridazine-4-carbonitrile is sourced from PubChem (CID 80515067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).