(5-chloro-1-hydroxy-9-oxo-10H-acridin-3-yl) 2-methylprop-2-enoate

C17H12ClNO4 — CID 90051507

IUPAC(5-chloro-1-hydroxy-9-oxo-10H-acridin-3-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cc(O)c2c(=O)c3cccc(Cl)c3[nH]c2c1
InChIInChI=1S/C17H12ClNO4/c1-8(2)17(22)23-9-6-12-14(13(20)7-9)16(21)10-4-3-5-11(18)15(10)19-12/h3-7,20H,1H2,2H3,(H,19,21)
InChIKeyZBBUHJSSIMMVQX-UHFFFAOYSA-N
MW329.74 g/mol
LogP3.52
Rot. Bonds2

About (5-chloro-1-hydroxy-9-oxo-10H-acridin-3-yl) 2-methylprop-2-enoate

(5-chloro-1-hydroxy-9-oxo-10H-acridin-3-yl) 2-methylprop-2-enoate (PubChem CID 90051507) has the molecular formula C17H12ClNO4 and a molecular weight of 329.74 g/mol. Its IUPAC name is (5-chloro-1-hydroxy-9-oxo-10H-acridin-3-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(5-chloro-1-hydroxy-9-oxo-10H-acridin-3-yl) 2-methylprop-2-enoate
PubChem CID90051507
Molecular FormulaC17H12ClNO4
Molecular Weight329.74 g/mol
Exact Mass329.05
IUPAC Name(5-chloro-1-hydroxy-9-oxo-10H-acridin-3-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cc(O)c2c(=O)c3cccc(Cl)c3[nH]c2c1
InChIInChI=1S/C17H12ClNO4/c1-8(2)17(22)23-9-6-12-14(13(20)7-9)16(21)10-4-3-5-11(18)15(10)19-12/h3-7,20H,1H2,2H3,(H,19,21)
InChIKeyZBBUHJSSIMMVQX-UHFFFAOYSA-N
XLogP3.52
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.74
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-1-hydroxy-9-oxo-10H-acridin-3-yl) 2-methylprop-2-enoate?
The IUPAC name of (5-chloro-1-hydroxy-9-oxo-10H-acridin-3-yl) 2-methylprop-2-enoate (CID 90051507) is (5-chloro-1-hydroxy-9-oxo-10H-acridin-3-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (5-chloro-1-hydroxy-9-oxo-10H-acridin-3-yl) 2-methylprop-2-enoate?
The canonical SMILES for (5-chloro-1-hydroxy-9-oxo-10H-acridin-3-yl) 2-methylprop-2-enoate is C=C(C)C(=O)Oc1cc(O)c2c(=O)c3cccc(Cl)c3[nH]c2c1.
What is the InChIKey of (5-chloro-1-hydroxy-9-oxo-10H-acridin-3-yl) 2-methylprop-2-enoate?
The InChIKey is ZBBUHJSSIMMVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO4/c1-8(2)17(22)23-9-6-12-14(13(20)7-9)16(21)10-4-3-5-11(18)15(10)19-12/h3-7,20H,1H2,2H3,(H,19,21).
What are the key properties of (5-chloro-1-hydroxy-9-oxo-10H-acridin-3-yl) 2-methylprop-2-enoate?
(5-chloro-1-hydroxy-9-oxo-10H-acridin-3-yl) 2-methylprop-2-enoate has a molecular weight of 329.74 g/mol, XLogP of 3.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1-hydroxy-9-oxo-10H-acridin-3-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 90051507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).