3-amino-9-ethynyl-2H-benzo[f]quinazolin-1-one

C14H9N3O — CID 135622210

IUPAC3-amino-9-ethynyl-2H-benzo[f]quinazolin-1-one
SMILESC#Cc1ccc2ccc3nc(N)[nH]c(=O)c3c2c1
InChIInChI=1S/C14H9N3O/c1-2-8-3-4-9-5-6-11-12(10(9)7-8)13(18)17-14(15)16-11/h1,3-7H,(H3,15,16,17,18)
InChIKeyMSPDOIDTGBVYAT-UHFFFAOYSA-N
MW235.25 g/mol
LogP1.64
Rot. Bonds

About 3-amino-9-ethynyl-2H-benzo[f]quinazolin-1-one

3-amino-9-ethynyl-2H-benzo[f]quinazolin-1-one (PubChem CID 135622210) has the molecular formula C14H9N3O and a molecular weight of 235.25 g/mol. Its IUPAC name is 3-amino-9-ethynyl-2H-benzo[f]quinazolin-1-one.

Molecular Properties

Compound Name3-amino-9-ethynyl-2H-benzo[f]quinazolin-1-one
PubChem CID135622210
Molecular FormulaC14H9N3O
Molecular Weight235.25 g/mol
Exact Mass235.07
IUPAC Name3-amino-9-ethynyl-2H-benzo[f]quinazolin-1-one
SMILESC#Cc1ccc2ccc3nc(N)[nH]c(=O)c3c2c1
InChIInChI=1S/C14H9N3O/c1-2-8-3-4-9-5-6-11-12(10(9)7-8)13(18)17-14(15)16-11/h1,3-7H,(H3,15,16,17,18)
InChIKeyMSPDOIDTGBVYAT-UHFFFAOYSA-N
XLogP1.64
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-9-ethynyl-2H-benzo[f]quinazolin-1-one?
The IUPAC name of 3-amino-9-ethynyl-2H-benzo[f]quinazolin-1-one (CID 135622210) is 3-amino-9-ethynyl-2H-benzo[f]quinazolin-1-one.
What is the SMILES notation for 3-amino-9-ethynyl-2H-benzo[f]quinazolin-1-one?
The canonical SMILES for 3-amino-9-ethynyl-2H-benzo[f]quinazolin-1-one is C#Cc1ccc2ccc3nc(N)[nH]c(=O)c3c2c1.
What is the InChIKey of 3-amino-9-ethynyl-2H-benzo[f]quinazolin-1-one?
The InChIKey is MSPDOIDTGBVYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O/c1-2-8-3-4-9-5-6-11-12(10(9)7-8)13(18)17-14(15)16-11/h1,3-7H,(H3,15,16,17,18).
What are the key properties of 3-amino-9-ethynyl-2H-benzo[f]quinazolin-1-one?
3-amino-9-ethynyl-2H-benzo[f]quinazolin-1-one has a molecular weight of 235.25 g/mol, XLogP of 1.64, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-9-ethynyl-2H-benzo[f]quinazolin-1-one is sourced from PubChem (CID 135622210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).