3-(5-methyl-1,3-benzoxazol-2-yl)chromen-2-one

C17H11NO3 — CID 132599596

IUPAC3-(5-methyl-1,3-benzoxazol-2-yl)chromen-2-one
SMILESCc1ccc2oc(-c3cc4ccccc4oc3=O)nc2c1
InChIInChI=1S/C17H11NO3/c1-10-6-7-15-13(8-10)18-16(20-15)12-9-11-4-2-3-5-14(11)21-17(12)19/h2-9H,1H3
InChIKeyURHKHPZWMQBCMP-UHFFFAOYSA-N
MW277.28 g/mol
LogP3.91
Rot. Bonds1

About 3-(5-methyl-1,3-benzoxazol-2-yl)chromen-2-one

3-(5-methyl-1,3-benzoxazol-2-yl)chromen-2-one (PubChem CID 132599596) has the molecular formula C17H11NO3 and a molecular weight of 277.28 g/mol. Its IUPAC name is 3-(5-methyl-1,3-benzoxazol-2-yl)chromen-2-one.

Molecular Properties

Compound Name3-(5-methyl-1,3-benzoxazol-2-yl)chromen-2-one
PubChem CID132599596
Molecular FormulaC17H11NO3
Molecular Weight277.28 g/mol
Exact Mass277.07
IUPAC Name3-(5-methyl-1,3-benzoxazol-2-yl)chromen-2-one
SMILESCc1ccc2oc(-c3cc4ccccc4oc3=O)nc2c1
InChIInChI=1S/C17H11NO3/c1-10-6-7-15-13(8-10)18-16(20-15)12-9-11-4-2-3-5-14(11)21-17(12)19/h2-9H,1H3
InChIKeyURHKHPZWMQBCMP-UHFFFAOYSA-N
XLogP3.91
TPSA56.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1,3-benzoxazol-2-yl)chromen-2-one?
The IUPAC name of 3-(5-methyl-1,3-benzoxazol-2-yl)chromen-2-one (CID 132599596) is 3-(5-methyl-1,3-benzoxazol-2-yl)chromen-2-one.
What is the SMILES notation for 3-(5-methyl-1,3-benzoxazol-2-yl)chromen-2-one?
The canonical SMILES for 3-(5-methyl-1,3-benzoxazol-2-yl)chromen-2-one is Cc1ccc2oc(-c3cc4ccccc4oc3=O)nc2c1.
What is the InChIKey of 3-(5-methyl-1,3-benzoxazol-2-yl)chromen-2-one?
The InChIKey is URHKHPZWMQBCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO3/c1-10-6-7-15-13(8-10)18-16(20-15)12-9-11-4-2-3-5-14(11)21-17(12)19/h2-9H,1H3.
What are the key properties of 3-(5-methyl-1,3-benzoxazol-2-yl)chromen-2-one?
3-(5-methyl-1,3-benzoxazol-2-yl)chromen-2-one has a molecular weight of 277.28 g/mol, XLogP of 3.91, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1,3-benzoxazol-2-yl)chromen-2-one is sourced from PubChem (CID 132599596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).