2-(6-oxo-7,8-dihydro-5H-pteridin-7-yl)acetonitrile

C8H7N5O — CID 53427321

IUPAC2-(6-oxo-7,8-dihydro-5H-pteridin-7-yl)acetonitrile
SMILESN#CCC1Nc2ncncc2NC1=O
InChIInChI=1S/C8H7N5O/c9-2-1-5-8(14)13-6-3-10-4-11-7(6)12-5/h3-5H,1H2,(H,13,14)(H,10,11,12)
InChIKeyVHANMCKTQRQLFA-UHFFFAOYSA-N
MW189.18 g/mol
LogP0.12
Rot. Bonds1

About 2-(6-oxo-7,8-dihydro-5H-pteridin-7-yl)acetonitrile

2-(6-oxo-7,8-dihydro-5H-pteridin-7-yl)acetonitrile (PubChem CID 53427321) has the molecular formula C8H7N5O and a molecular weight of 189.18 g/mol. Its IUPAC name is 2-(6-oxo-7,8-dihydro-5H-pteridin-7-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-oxo-7,8-dihydro-5H-pteridin-7-yl)acetonitrile
PubChem CID53427321
Molecular FormulaC8H7N5O
Molecular Weight189.18 g/mol
Exact Mass189.07
IUPAC Name2-(6-oxo-7,8-dihydro-5H-pteridin-7-yl)acetonitrile
SMILESN#CCC1Nc2ncncc2NC1=O
InChIInChI=1S/C8H7N5O/c9-2-1-5-8(14)13-6-3-10-4-11-7(6)12-5/h3-5H,1H2,(H,13,14)(H,10,11,12)
InChIKeyVHANMCKTQRQLFA-UHFFFAOYSA-N
XLogP0.12
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.18
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6-oxo-7,8-dihydro-5H-pteridin-7-yl)acetonitrile?
The IUPAC name of 2-(6-oxo-7,8-dihydro-5H-pteridin-7-yl)acetonitrile (CID 53427321) is 2-(6-oxo-7,8-dihydro-5H-pteridin-7-yl)acetonitrile.
What is the SMILES notation for 2-(6-oxo-7,8-dihydro-5H-pteridin-7-yl)acetonitrile?
The canonical SMILES for 2-(6-oxo-7,8-dihydro-5H-pteridin-7-yl)acetonitrile is N#CCC1Nc2ncncc2NC1=O.
What is the InChIKey of 2-(6-oxo-7,8-dihydro-5H-pteridin-7-yl)acetonitrile?
The InChIKey is VHANMCKTQRQLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5O/c9-2-1-5-8(14)13-6-3-10-4-11-7(6)12-5/h3-5H,1H2,(H,13,14)(H,10,11,12).
What are the key properties of 2-(6-oxo-7,8-dihydro-5H-pteridin-7-yl)acetonitrile?
2-(6-oxo-7,8-dihydro-5H-pteridin-7-yl)acetonitrile has a molecular weight of 189.18 g/mol, XLogP of 0.12, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-oxo-7,8-dihydro-5H-pteridin-7-yl)acetonitrile is sourced from PubChem (CID 53427321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).