1-prop-2-ynylbenzo[f]indazole-4,9-dione

C14H8N2O2 — CID 14747606

IUPAC1-prop-2-ynylbenzo[f]indazole-4,9-dione
SMILESC#CCn1ncc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C14H8N2O2/c1-2-7-16-12-11(8-15-16)13(17)9-5-3-4-6-10(9)14(12)18/h1,3-6,8H,7H2
InChIKeyIRLHRNAVAXNEEQ-UHFFFAOYSA-N
MW236.23 g/mol
LogP1.29
Rot. Bonds1

About 1-prop-2-ynylbenzo[f]indazole-4,9-dione

1-prop-2-ynylbenzo[f]indazole-4,9-dione (PubChem CID 14747606) has the molecular formula C14H8N2O2 and a molecular weight of 236.23 g/mol. Its IUPAC name is 1-prop-2-ynylbenzo[f]indazole-4,9-dione.

Molecular Properties

Compound Name1-prop-2-ynylbenzo[f]indazole-4,9-dione
PubChem CID14747606
Molecular FormulaC14H8N2O2
Molecular Weight236.23 g/mol
Exact Mass236.06
IUPAC Name1-prop-2-ynylbenzo[f]indazole-4,9-dione
SMILESC#CCn1ncc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C14H8N2O2/c1-2-7-16-12-11(8-15-16)13(17)9-5-3-4-6-10(9)14(12)18/h1,3-6,8H,7H2
InChIKeyIRLHRNAVAXNEEQ-UHFFFAOYSA-N
XLogP1.29
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-prop-2-ynylbenzo[f]indazole-4,9-dione?
The IUPAC name of 1-prop-2-ynylbenzo[f]indazole-4,9-dione (CID 14747606) is 1-prop-2-ynylbenzo[f]indazole-4,9-dione.
What is the SMILES notation for 1-prop-2-ynylbenzo[f]indazole-4,9-dione?
The canonical SMILES for 1-prop-2-ynylbenzo[f]indazole-4,9-dione is C#CCn1ncc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-prop-2-ynylbenzo[f]indazole-4,9-dione?
The InChIKey is IRLHRNAVAXNEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O2/c1-2-7-16-12-11(8-15-16)13(17)9-5-3-4-6-10(9)14(12)18/h1,3-6,8H,7H2.
What are the key properties of 1-prop-2-ynylbenzo[f]indazole-4,9-dione?
1-prop-2-ynylbenzo[f]indazole-4,9-dione has a molecular weight of 236.23 g/mol, XLogP of 1.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-ynylbenzo[f]indazole-4,9-dione is sourced from PubChem (CID 14747606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).