7-but-2-ynylcinnoline

C12H10N2 — CID 118335717

IUPAC7-but-2-ynylcinnoline
SMILESCC#CCc1ccc2ccnnc2c1
InChIInChI=1S/C12H10N2/c1-2-3-4-10-5-6-11-7-8-13-14-12(11)9-10/h5-9H,4H2,1H3
InChIKeyUALRZTMCRRKBDW-UHFFFAOYSA-N
MW182.23 g/mol
LogP2.20
Rot. Bonds1

About 7-but-2-ynylcinnoline

7-but-2-ynylcinnoline (PubChem CID 118335717) has the molecular formula C12H10N2 and a molecular weight of 182.23 g/mol. Its IUPAC name is 7-but-2-ynylcinnoline.

Molecular Properties

Compound Name7-but-2-ynylcinnoline
PubChem CID118335717
Molecular FormulaC12H10N2
Molecular Weight182.23 g/mol
Exact Mass182.08
IUPAC Name7-but-2-ynylcinnoline
SMILESCC#CCc1ccc2ccnnc2c1
InChIInChI=1S/C12H10N2/c1-2-3-4-10-5-6-11-7-8-13-14-12(11)9-10/h5-9H,4H2,1H3
InChIKeyUALRZTMCRRKBDW-UHFFFAOYSA-N
XLogP2.20
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.23
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynylcinnoline?
The IUPAC name of 7-but-2-ynylcinnoline (CID 118335717) is 7-but-2-ynylcinnoline.
What is the SMILES notation for 7-but-2-ynylcinnoline?
The canonical SMILES for 7-but-2-ynylcinnoline is CC#CCc1ccc2ccnnc2c1.
What is the InChIKey of 7-but-2-ynylcinnoline?
The InChIKey is UALRZTMCRRKBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2/c1-2-3-4-10-5-6-11-7-8-13-14-12(11)9-10/h5-9H,4H2,1H3.
What are the key properties of 7-but-2-ynylcinnoline?
7-but-2-ynylcinnoline has a molecular weight of 182.23 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-ynylcinnoline is sourced from PubChem (CID 118335717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).