4-chloro-7-methoxy-6-prop-2-ynoxyquinazoline

C12H9ClN2O2 — CID 87139152

IUPAC4-chloro-7-methoxy-6-prop-2-ynoxyquinazoline
SMILESC#CCOc1cc2c(Cl)ncnc2cc1OC
InChIInChI=1S/C12H9ClN2O2/c1-3-4-17-11-5-8-9(6-10(11)16-2)14-7-15-12(8)13/h1,5-7H,4H2,2H3
InChIKeyUQXJEPJXUUUSOR-UHFFFAOYSA-N
MW248.67 g/mol
LogP2.30
Rot. Bonds3

About 4-chloro-7-methoxy-6-prop-2-ynoxyquinazoline

4-chloro-7-methoxy-6-prop-2-ynoxyquinazoline (PubChem CID 87139152) has the molecular formula C12H9ClN2O2 and a molecular weight of 248.67 g/mol. Its IUPAC name is 4-chloro-7-methoxy-6-prop-2-ynoxyquinazoline.

Molecular Properties

Compound Name4-chloro-7-methoxy-6-prop-2-ynoxyquinazoline
PubChem CID87139152
Molecular FormulaC12H9ClN2O2
Molecular Weight248.67 g/mol
Exact Mass248.04
IUPAC Name4-chloro-7-methoxy-6-prop-2-ynoxyquinazoline
SMILESC#CCOc1cc2c(Cl)ncnc2cc1OC
InChIInChI=1S/C12H9ClN2O2/c1-3-4-17-11-5-8-9(6-10(11)16-2)14-7-15-12(8)13/h1,5-7H,4H2,2H3
InChIKeyUQXJEPJXUUUSOR-UHFFFAOYSA-N
XLogP2.30
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.67
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-methoxy-6-prop-2-ynoxyquinazoline?
The IUPAC name of 4-chloro-7-methoxy-6-prop-2-ynoxyquinazoline (CID 87139152) is 4-chloro-7-methoxy-6-prop-2-ynoxyquinazoline.
What is the SMILES notation for 4-chloro-7-methoxy-6-prop-2-ynoxyquinazoline?
The canonical SMILES for 4-chloro-7-methoxy-6-prop-2-ynoxyquinazoline is C#CCOc1cc2c(Cl)ncnc2cc1OC.
What is the InChIKey of 4-chloro-7-methoxy-6-prop-2-ynoxyquinazoline?
The InChIKey is UQXJEPJXUUUSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O2/c1-3-4-17-11-5-8-9(6-10(11)16-2)14-7-15-12(8)13/h1,5-7H,4H2,2H3.
What are the key properties of 4-chloro-7-methoxy-6-prop-2-ynoxyquinazoline?
4-chloro-7-methoxy-6-prop-2-ynoxyquinazoline has a molecular weight of 248.67 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-methoxy-6-prop-2-ynoxyquinazoline is sourced from PubChem (CID 87139152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).