methyl benzo[e][1,3]benzoxazole-2-carboxylate

C13H9NO3 — CID 83387453

IUPACmethyl benzo[e][1,3]benzoxazole-2-carboxylate
SMILESCOC(=O)c1nc2c(ccc3ccccc32)o1
InChIInChI=1S/C13H9NO3/c1-16-13(15)12-14-11-9-5-3-2-4-8(9)6-7-10(11)17-12/h2-7H,1H3
InChIKeyWJUIYFXJUARUGE-UHFFFAOYSA-N
MW227.22 g/mol
LogP2.77
Rot. Bonds1

About methyl benzo[e][1,3]benzoxazole-2-carboxylate

methyl benzo[e][1,3]benzoxazole-2-carboxylate (PubChem CID 83387453) has the molecular formula C13H9NO3 and a molecular weight of 227.22 g/mol. Its IUPAC name is methyl benzo[e][1,3]benzoxazole-2-carboxylate.

Molecular Properties

Compound Namemethyl benzo[e][1,3]benzoxazole-2-carboxylate
PubChem CID83387453
Molecular FormulaC13H9NO3
Molecular Weight227.22 g/mol
Exact Mass227.06
IUPAC Namemethyl benzo[e][1,3]benzoxazole-2-carboxylate
SMILESCOC(=O)c1nc2c(ccc3ccccc32)o1
InChIInChI=1S/C13H9NO3/c1-16-13(15)12-14-11-9-5-3-2-4-8(9)6-7-10(11)17-12/h2-7H,1H3
InChIKeyWJUIYFXJUARUGE-UHFFFAOYSA-N
XLogP2.77
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-benzo[e][1,3]benzoxazol-2-ylthiophene-2-carboxylate
CID 165354587
methyl 4-methoxy-1,3-benzoxazole-2-carboxylate
CID 135000177
2-(benzo[e][1,3]benzoxazole-2-carbonyl)benzoic acid
CID 15418384
1-benzo[e][1,3]benzoxazol-2-yl-3,3-dimethylbutan-2-one
CID 122365402
methyl 2H-benzo[g]indazole-3-carboxylate
CID 141005512
methyl 2-(1-benzofuran-2-yl)naphthalene-1-carboxylate
CID 71059270
N-(3-benzo[e][1,3]benzoxazol-2-ylphenyl)-4-methoxybenzamide
CID 1047424
dimethyl picene-13,14-dicarboxylate
CID 101053496
methyl 1-methylnaphthalene-2-carboxylate
CID 13491498
N-benzo[e][1,3]benzoxazol-2-yl-4-methylthiadiazole-5-carboxamide
CID 162662447
N-(4-benzo[e][1,3]benzoxazol-2-ylphenyl)-4-methylbenzamide
CID 1047427
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110

Frequently Asked Questions

What is the IUPAC name of methyl benzo[e][1,3]benzoxazole-2-carboxylate?
The IUPAC name of methyl benzo[e][1,3]benzoxazole-2-carboxylate (CID 83387453) is methyl benzo[e][1,3]benzoxazole-2-carboxylate.
What is the SMILES notation for methyl benzo[e][1,3]benzoxazole-2-carboxylate?
The canonical SMILES for methyl benzo[e][1,3]benzoxazole-2-carboxylate is COC(=O)c1nc2c(ccc3ccccc32)o1.
What is the InChIKey of methyl benzo[e][1,3]benzoxazole-2-carboxylate?
The InChIKey is WJUIYFXJUARUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3/c1-16-13(15)12-14-11-9-5-3-2-4-8(9)6-7-10(11)17-12/h2-7H,1H3.
What are the key properties of methyl benzo[e][1,3]benzoxazole-2-carboxylate?
methyl benzo[e][1,3]benzoxazole-2-carboxylate has a molecular weight of 227.22 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl benzo[e][1,3]benzoxazole-2-carboxylate is sourced from PubChem (CID 83387453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).