2-prop-1-ynylpyrimidine-5-carbonitrile

C8H5N3 — CID 126693035

IUPAC2-prop-1-ynylpyrimidine-5-carbonitrile
SMILESCC#Cc1ncc(C#N)cn1
InChIInChI=1S/C8H5N3/c1-2-3-8-10-5-7(4-9)6-11-8/h5-6H,1H3
InChIKeyWDVIDGWSDCICHN-UHFFFAOYSA-N
MW143.15 g/mol
LogP0.72
Rot. Bonds

About 2-prop-1-ynylpyrimidine-5-carbonitrile

2-prop-1-ynylpyrimidine-5-carbonitrile (PubChem CID 126693035) has the molecular formula C8H5N3 and a molecular weight of 143.15 g/mol. Its IUPAC name is 2-prop-1-ynylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-prop-1-ynylpyrimidine-5-carbonitrile
PubChem CID126693035
Molecular FormulaC8H5N3
Molecular Weight143.15 g/mol
Exact Mass143.05
IUPAC Name2-prop-1-ynylpyrimidine-5-carbonitrile
SMILESCC#Cc1ncc(C#N)cn1
InChIInChI=1S/C8H5N3/c1-2-3-8-10-5-7(4-9)6-11-8/h5-6H,1H3
InChIKeyWDVIDGWSDCICHN-UHFFFAOYSA-N
XLogP0.72
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.15
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-methyl-5-prop-1-ynylpyrimidine
CID 123628207
ethane;2-(ethylamino)pyrimidine-5-carbonitrile
CID 142425715
17-prop-1-ynyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,11,16-pentacarbonitrile
CID 144979746
6-methylpyridine-3-carbonitrile;propane
CID 142590874
2-(1,3-oxazol-2-yl)pyrimidine-5-carbonitrile
CID 71743317
6-[(E)-but-1-enyl]pyridine-3-carbonitrile
CID 154695168
5-methoxypyrimidine-2-carbonitrile
CID 3715049
(6S)-6-(ethylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 177054072
pyridine;pyrimidine-5-carbonitrile
CID 159696689
6-[4-(5-cyano-2-pyridinyl)phenyl]pyridine-3-carbonitrile
CID 11849612
N-(5-cyano-2-methyl-3-pyridinyl)acetamide
CID 86280283
2-(3-oxobutan-2-ylsulfanyl)pyrimidine-5-carbonitrile
CID 3767962

Frequently Asked Questions

What is the IUPAC name of 2-prop-1-ynylpyrimidine-5-carbonitrile?
The IUPAC name of 2-prop-1-ynylpyrimidine-5-carbonitrile (CID 126693035) is 2-prop-1-ynylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-prop-1-ynylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-prop-1-ynylpyrimidine-5-carbonitrile is CC#Cc1ncc(C#N)cn1.
What is the InChIKey of 2-prop-1-ynylpyrimidine-5-carbonitrile?
The InChIKey is WDVIDGWSDCICHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3/c1-2-3-8-10-5-7(4-9)6-11-8/h5-6H,1H3.
What are the key properties of 2-prop-1-ynylpyrimidine-5-carbonitrile?
2-prop-1-ynylpyrimidine-5-carbonitrile has a molecular weight of 143.15 g/mol, XLogP of 0.72, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-1-ynylpyrimidine-5-carbonitrile is sourced from PubChem (CID 126693035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).