5,6-dimethoxyphenanthro[9,10-d][1,2]oxazole

C17H13NO3 — CID 11323437

IUPAC5,6-dimethoxyphenanthro[9,10-d][1,2]oxazole
SMILESCOc1cc2c3ccccc3c3oncc3c2cc1OC
InChIInChI=1S/C17H13NO3/c1-19-15-7-12-10-5-3-4-6-11(10)17-14(9-18-21-17)13(12)8-16(15)20-2/h3-9H,1-2H3
InChIKeyHDKUMUPJTCJNTJ-UHFFFAOYSA-N
MW279.30 g/mol
LogP4.15
Rot. Bonds2

About 5,6-dimethoxyphenanthro[9,10-d][1,2]oxazole

5,6-dimethoxyphenanthro[9,10-d][1,2]oxazole (PubChem CID 11323437) has the molecular formula C17H13NO3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 5,6-dimethoxyphenanthro[9,10-d][1,2]oxazole.

Molecular Properties

Compound Name5,6-dimethoxyphenanthro[9,10-d][1,2]oxazole
PubChem CID11323437
Molecular FormulaC17H13NO3
Molecular Weight279.30 g/mol
Exact Mass279.09
IUPAC Name5,6-dimethoxyphenanthro[9,10-d][1,2]oxazole
SMILESCOc1cc2c3ccccc3c3oncc3c2cc1OC
InChIInChI=1S/C17H13NO3/c1-19-15-7-12-10-5-3-4-6-11(10)17-14(9-18-21-17)13(12)8-16(15)20-2/h3-9H,1-2H3
InChIKeyHDKUMUPJTCJNTJ-UHFFFAOYSA-N
XLogP4.15
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 54.15
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 5,6-dimethoxyphenanthro[9,10-d][1,2]oxazole?
The IUPAC name of 5,6-dimethoxyphenanthro[9,10-d][1,2]oxazole (CID 11323437) is 5,6-dimethoxyphenanthro[9,10-d][1,2]oxazole.
What is the SMILES notation for 5,6-dimethoxyphenanthro[9,10-d][1,2]oxazole?
The canonical SMILES for 5,6-dimethoxyphenanthro[9,10-d][1,2]oxazole is COc1cc2c3ccccc3c3oncc3c2cc1OC.
What is the InChIKey of 5,6-dimethoxyphenanthro[9,10-d][1,2]oxazole?
The InChIKey is HDKUMUPJTCJNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3/c1-19-15-7-12-10-5-3-4-6-11(10)17-14(9-18-21-17)13(12)8-16(15)20-2/h3-9H,1-2H3.
What are the key properties of 5,6-dimethoxyphenanthro[9,10-d][1,2]oxazole?
5,6-dimethoxyphenanthro[9,10-d][1,2]oxazole has a molecular weight of 279.30 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxyphenanthro[9,10-d][1,2]oxazole is sourced from PubChem (CID 11323437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).