4-hydroxy-3-nitro-1-prop-2-ynylquinolin-2-one

C12H8N2O4 — CID 54710443

IUPAC4-hydroxy-3-nitro-1-prop-2-ynylquinolin-2-one
SMILESC#CCn1c(=O)c([N+](=O)[O-])c(O)c2ccccc21
InChIInChI=1S/C12H8N2O4/c1-2-7-13-9-6-4-3-5-8(9)11(15)10(12(13)16)14(17)18/h1,3-6,15H,7H2
InChIKeyYVKGHAOBRDRAMG-UHFFFAOYSA-N
MW244.21 g/mol
LogP1.25
Rot. Bonds2

About 4-hydroxy-3-nitro-1-prop-2-ynylquinolin-2-one

4-hydroxy-3-nitro-1-prop-2-ynylquinolin-2-one (PubChem CID 54710443) has the molecular formula C12H8N2O4 and a molecular weight of 244.21 g/mol. Its IUPAC name is 4-hydroxy-3-nitro-1-prop-2-ynylquinolin-2-one.

Molecular Properties

Compound Name4-hydroxy-3-nitro-1-prop-2-ynylquinolin-2-one
PubChem CID54710443
Molecular FormulaC12H8N2O4
Molecular Weight244.21 g/mol
Exact Mass244.05
IUPAC Name4-hydroxy-3-nitro-1-prop-2-ynylquinolin-2-one
SMILESC#CCn1c(=O)c([N+](=O)[O-])c(O)c2ccccc21
InChIInChI=1S/C12H8N2O4/c1-2-7-13-9-6-4-3-5-8(9)11(15)10(12(13)16)14(17)18/h1,3-6,15H,7H2
InChIKeyYVKGHAOBRDRAMG-UHFFFAOYSA-N
XLogP1.25
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-nitro-1-prop-2-ynylquinolin-2-one?
The IUPAC name of 4-hydroxy-3-nitro-1-prop-2-ynylquinolin-2-one (CID 54710443) is 4-hydroxy-3-nitro-1-prop-2-ynylquinolin-2-one.
What is the SMILES notation for 4-hydroxy-3-nitro-1-prop-2-ynylquinolin-2-one?
The canonical SMILES for 4-hydroxy-3-nitro-1-prop-2-ynylquinolin-2-one is C#CCn1c(=O)c([N+](=O)[O-])c(O)c2ccccc21.
What is the InChIKey of 4-hydroxy-3-nitro-1-prop-2-ynylquinolin-2-one?
The InChIKey is YVKGHAOBRDRAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O4/c1-2-7-13-9-6-4-3-5-8(9)11(15)10(12(13)16)14(17)18/h1,3-6,15H,7H2.
What are the key properties of 4-hydroxy-3-nitro-1-prop-2-ynylquinolin-2-one?
4-hydroxy-3-nitro-1-prop-2-ynylquinolin-2-one has a molecular weight of 244.21 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-nitro-1-prop-2-ynylquinolin-2-one is sourced from PubChem (CID 54710443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).