2-(4-chlorophenyl)-3-oxidochromeno[4,3-d]pyrimidin-3-ium-5-one

C17H9ClN2O3 — CID 102190592

IUPAC2-(4-chlorophenyl)-3-oxidochromeno[4,3-d]pyrimidin-3-ium-5-one
SMILESO=c1oc2ccccc2c2nc(-c3ccc(Cl)cc3)[n+]([O-])cc12
InChIInChI=1S/C17H9ClN2O3/c18-11-7-5-10(6-8-11)16-19-15-12-3-1-2-4-14(12)23-17(21)13(15)9-20(16)22/h1-9H
InChIKeyPNWBUKZJKURDMT-UHFFFAOYSA-N
MW324.72 g/mol
LogP3.30
Rot. Bonds1

About 2-(4-chlorophenyl)-3-oxidochromeno[4,3-d]pyrimidin-3-ium-5-one

2-(4-chlorophenyl)-3-oxidochromeno[4,3-d]pyrimidin-3-ium-5-one (PubChem CID 102190592) has the molecular formula C17H9ClN2O3 and a molecular weight of 324.72 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-oxidochromeno[4,3-d]pyrimidin-3-ium-5-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-oxidochromeno[4,3-d]pyrimidin-3-ium-5-one
PubChem CID102190592
Molecular FormulaC17H9ClN2O3
Molecular Weight324.72 g/mol
Exact Mass324.03
IUPAC Name2-(4-chlorophenyl)-3-oxidochromeno[4,3-d]pyrimidin-3-ium-5-one
SMILESO=c1oc2ccccc2c2nc(-c3ccc(Cl)cc3)[n+]([O-])cc12
InChIInChI=1S/C17H9ClN2O3/c18-11-7-5-10(6-8-11)16-19-15-12-3-1-2-4-14(12)23-17(21)13(15)9-20(16)22/h1-9H
InChIKeyPNWBUKZJKURDMT-UHFFFAOYSA-N
XLogP3.30
TPSA70.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.72
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-oxidochromeno[4,3-d]pyrimidin-3-ium-5-one?
The IUPAC name of 2-(4-chlorophenyl)-3-oxidochromeno[4,3-d]pyrimidin-3-ium-5-one (CID 102190592) is 2-(4-chlorophenyl)-3-oxidochromeno[4,3-d]pyrimidin-3-ium-5-one.
What is the SMILES notation for 2-(4-chlorophenyl)-3-oxidochromeno[4,3-d]pyrimidin-3-ium-5-one?
The canonical SMILES for 2-(4-chlorophenyl)-3-oxidochromeno[4,3-d]pyrimidin-3-ium-5-one is O=c1oc2ccccc2c2nc(-c3ccc(Cl)cc3)[n+]([O-])cc12.
What is the InChIKey of 2-(4-chlorophenyl)-3-oxidochromeno[4,3-d]pyrimidin-3-ium-5-one?
The InChIKey is PNWBUKZJKURDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClN2O3/c18-11-7-5-10(6-8-11)16-19-15-12-3-1-2-4-14(12)23-17(21)13(15)9-20(16)22/h1-9H.
What are the key properties of 2-(4-chlorophenyl)-3-oxidochromeno[4,3-d]pyrimidin-3-ium-5-one?
2-(4-chlorophenyl)-3-oxidochromeno[4,3-d]pyrimidin-3-ium-5-one has a molecular weight of 324.72 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-oxidochromeno[4,3-d]pyrimidin-3-ium-5-one is sourced from PubChem (CID 102190592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).