methyl 2-(1,3-benzoxazol-2-yl)-1-oxo-3H-isoindole-4-carboxylate

C17H12N2O4 — CID 146198546

IUPACmethyl 2-(1,3-benzoxazol-2-yl)-1-oxo-3H-isoindole-4-carboxylate
SMILESCOC(=O)c1cccc2c1CN(c1nc3ccccc3o1)C2=O
InChIInChI=1S/C17H12N2O4/c1-22-16(21)11-6-4-5-10-12(11)9-19(15(10)20)17-18-13-7-2-3-8-14(13)23-17/h2-8H,9H2,1H3
InChIKeyPYVQNCCINYWHAV-UHFFFAOYSA-N
MW308.29 g/mol
LogP2.77
Rot. Bonds2

About methyl 2-(1,3-benzoxazol-2-yl)-1-oxo-3H-isoindole-4-carboxylate

methyl 2-(1,3-benzoxazol-2-yl)-1-oxo-3H-isoindole-4-carboxylate (PubChem CID 146198546) has the molecular formula C17H12N2O4 and a molecular weight of 308.29 g/mol. Its IUPAC name is methyl 2-(1,3-benzoxazol-2-yl)-1-oxo-3H-isoindole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1,3-benzoxazol-2-yl)-1-oxo-3H-isoindole-4-carboxylate
PubChem CID146198546
Molecular FormulaC17H12N2O4
Molecular Weight308.29 g/mol
Exact Mass308.08
IUPAC Namemethyl 2-(1,3-benzoxazol-2-yl)-1-oxo-3H-isoindole-4-carboxylate
SMILESCOC(=O)c1cccc2c1CN(c1nc3ccccc3o1)C2=O
InChIInChI=1S/C17H12N2O4/c1-22-16(21)11-6-4-5-10-12(11)9-19(15(10)20)17-18-13-7-2-3-8-14(13)23-17/h2-8H,9H2,1H3
InChIKeyPYVQNCCINYWHAV-UHFFFAOYSA-N
XLogP2.77
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-benzoxazol-2-yl)-1-oxo-3H-isoindole-4-carboxylate?
The IUPAC name of methyl 2-(1,3-benzoxazol-2-yl)-1-oxo-3H-isoindole-4-carboxylate (CID 146198546) is methyl 2-(1,3-benzoxazol-2-yl)-1-oxo-3H-isoindole-4-carboxylate.
What is the SMILES notation for methyl 2-(1,3-benzoxazol-2-yl)-1-oxo-3H-isoindole-4-carboxylate?
The canonical SMILES for methyl 2-(1,3-benzoxazol-2-yl)-1-oxo-3H-isoindole-4-carboxylate is COC(=O)c1cccc2c1CN(c1nc3ccccc3o1)C2=O.
What is the InChIKey of methyl 2-(1,3-benzoxazol-2-yl)-1-oxo-3H-isoindole-4-carboxylate?
The InChIKey is PYVQNCCINYWHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O4/c1-22-16(21)11-6-4-5-10-12(11)9-19(15(10)20)17-18-13-7-2-3-8-14(13)23-17/h2-8H,9H2,1H3.
What are the key properties of methyl 2-(1,3-benzoxazol-2-yl)-1-oxo-3H-isoindole-4-carboxylate?
methyl 2-(1,3-benzoxazol-2-yl)-1-oxo-3H-isoindole-4-carboxylate has a molecular weight of 308.29 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-benzoxazol-2-yl)-1-oxo-3H-isoindole-4-carboxylate is sourced from PubChem (CID 146198546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).