9-chloro-8-propoxychromeno[2,3-d]pyrimidine-2,4-dione

C14H11ClN2O4 — CID 129292784

IUPAC9-chloro-8-propoxychromeno[2,3-d]pyrimidine-2,4-dione
SMILESCCCOc1ccc2cc3c(=O)[nH]c(=O)nc-3oc2c1Cl
InChIInChI=1S/C14H11ClN2O4/c1-2-5-20-9-4-3-7-6-8-12(18)16-14(19)17-13(8)21-11(7)10(9)15/h3-4,6H,2,5H2,1H3,(H,16,18,19)
InChIKeyITBAACPRTPHIJZ-UHFFFAOYSA-N
MW306.71 g/mol
LogP2.42
Rot. Bonds3

About 9-chloro-8-propoxychromeno[2,3-d]pyrimidine-2,4-dione

9-chloro-8-propoxychromeno[2,3-d]pyrimidine-2,4-dione (PubChem CID 129292784) has the molecular formula C14H11ClN2O4 and a molecular weight of 306.71 g/mol. Its IUPAC name is 9-chloro-8-propoxychromeno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name9-chloro-8-propoxychromeno[2,3-d]pyrimidine-2,4-dione
PubChem CID129292784
Molecular FormulaC14H11ClN2O4
Molecular Weight306.71 g/mol
Exact Mass306.04
IUPAC Name9-chloro-8-propoxychromeno[2,3-d]pyrimidine-2,4-dione
SMILESCCCOc1ccc2cc3c(=O)[nH]c(=O)nc-3oc2c1Cl
InChIInChI=1S/C14H11ClN2O4/c1-2-5-20-9-4-3-7-6-8-12(18)16-14(19)17-13(8)21-11(7)10(9)15/h3-4,6H,2,5H2,1H3,(H,16,18,19)
InChIKeyITBAACPRTPHIJZ-UHFFFAOYSA-N
XLogP2.42
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.71
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-8-propoxychromeno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 9-chloro-8-propoxychromeno[2,3-d]pyrimidine-2,4-dione (CID 129292784) is 9-chloro-8-propoxychromeno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 9-chloro-8-propoxychromeno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 9-chloro-8-propoxychromeno[2,3-d]pyrimidine-2,4-dione is CCCOc1ccc2cc3c(=O)[nH]c(=O)nc-3oc2c1Cl.
What is the InChIKey of 9-chloro-8-propoxychromeno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is ITBAACPRTPHIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O4/c1-2-5-20-9-4-3-7-6-8-12(18)16-14(19)17-13(8)21-11(7)10(9)15/h3-4,6H,2,5H2,1H3,(H,16,18,19).
What are the key properties of 9-chloro-8-propoxychromeno[2,3-d]pyrimidine-2,4-dione?
9-chloro-8-propoxychromeno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 306.71 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-8-propoxychromeno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 129292784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).