5-methyl-2-(1,10-phenanthrolin-2-yl)-1,3-benzoxazole

C20H13N3O — CID 102035737

IUPAC5-methyl-2-(1,10-phenanthrolin-2-yl)-1,3-benzoxazole
SMILESCc1ccc2oc(-c3ccc4ccc5cccnc5c4n3)nc2c1
InChIInChI=1S/C20H13N3O/c1-12-4-9-17-16(11-12)23-20(24-17)15-8-7-14-6-5-13-3-2-10-21-18(13)19(14)22-15/h2-11H,1H3
InChIKeyDIDWZSDMRRZCQR-UHFFFAOYSA-N
MW311.34 g/mol
LogP4.90
Rot. Bonds1

About 5-methyl-2-(1,10-phenanthrolin-2-yl)-1,3-benzoxazole

5-methyl-2-(1,10-phenanthrolin-2-yl)-1,3-benzoxazole (PubChem CID 102035737) has the molecular formula C20H13N3O and a molecular weight of 311.34 g/mol. Its IUPAC name is 5-methyl-2-(1,10-phenanthrolin-2-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-methyl-2-(1,10-phenanthrolin-2-yl)-1,3-benzoxazole
PubChem CID102035737
Molecular FormulaC20H13N3O
Molecular Weight311.34 g/mol
Exact Mass311.11
IUPAC Name5-methyl-2-(1,10-phenanthrolin-2-yl)-1,3-benzoxazole
SMILESCc1ccc2oc(-c3ccc4ccc5cccnc5c4n3)nc2c1
InChIInChI=1S/C20H13N3O/c1-12-4-9-17-16(11-12)23-20(24-17)15-8-7-14-6-5-13-3-2-10-21-18(13)19(14)22-15/h2-11H,1H3
InChIKeyDIDWZSDMRRZCQR-UHFFFAOYSA-N
XLogP4.90
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(1,10-phenanthrolin-2-yl)-1,3-benzoxazole?
The IUPAC name of 5-methyl-2-(1,10-phenanthrolin-2-yl)-1,3-benzoxazole (CID 102035737) is 5-methyl-2-(1,10-phenanthrolin-2-yl)-1,3-benzoxazole.
What is the SMILES notation for 5-methyl-2-(1,10-phenanthrolin-2-yl)-1,3-benzoxazole?
The canonical SMILES for 5-methyl-2-(1,10-phenanthrolin-2-yl)-1,3-benzoxazole is Cc1ccc2oc(-c3ccc4ccc5cccnc5c4n3)nc2c1.
What is the InChIKey of 5-methyl-2-(1,10-phenanthrolin-2-yl)-1,3-benzoxazole?
The InChIKey is DIDWZSDMRRZCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O/c1-12-4-9-17-16(11-12)23-20(24-17)15-8-7-14-6-5-13-3-2-10-21-18(13)19(14)22-15/h2-11H,1H3.
What are the key properties of 5-methyl-2-(1,10-phenanthrolin-2-yl)-1,3-benzoxazole?
5-methyl-2-(1,10-phenanthrolin-2-yl)-1,3-benzoxazole has a molecular weight of 311.34 g/mol, XLogP of 4.90, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(1,10-phenanthrolin-2-yl)-1,3-benzoxazole is sourced from PubChem (CID 102035737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).