ethyl 3,4-dihydro-2H-benzo[h][1,4]benzoxazine-2-carboxylate

C15H15NO3 — CID 18788373

IUPACethyl 3,4-dihydro-2H-benzo[h][1,4]benzoxazine-2-carboxylate
SMILESCCOC(=O)C1CNc2ccc3ccccc3c2O1
InChIInChI=1S/C15H15NO3/c1-2-18-15(17)13-9-16-12-8-7-10-5-3-4-6-11(10)14(12)19-13/h3-8,13,16H,2,9H2,1H3
InChIKeyUHZJWSPIIXMENS-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.58
Rot. Bonds2

About ethyl 3,4-dihydro-2H-benzo[h][1,4]benzoxazine-2-carboxylate

ethyl 3,4-dihydro-2H-benzo[h][1,4]benzoxazine-2-carboxylate (PubChem CID 18788373) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is ethyl 3,4-dihydro-2H-benzo[h][1,4]benzoxazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,4-dihydro-2H-benzo[h][1,4]benzoxazine-2-carboxylate
PubChem CID18788373
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Nameethyl 3,4-dihydro-2H-benzo[h][1,4]benzoxazine-2-carboxylate
SMILESCCOC(=O)C1CNc2ccc3ccccc3c2O1
InChIInChI=1S/C15H15NO3/c1-2-18-15(17)13-9-16-12-8-7-10-5-3-4-6-11(10)14(12)19-13/h3-8,13,16H,2,9H2,1H3
InChIKeyUHZJWSPIIXMENS-UHFFFAOYSA-N
XLogP2.58
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dihydro-2H-benzo[h][1,4]benzoxazine-2-carboxylate?
The IUPAC name of ethyl 3,4-dihydro-2H-benzo[h][1,4]benzoxazine-2-carboxylate (CID 18788373) is ethyl 3,4-dihydro-2H-benzo[h][1,4]benzoxazine-2-carboxylate.
What is the SMILES notation for ethyl 3,4-dihydro-2H-benzo[h][1,4]benzoxazine-2-carboxylate?
The canonical SMILES for ethyl 3,4-dihydro-2H-benzo[h][1,4]benzoxazine-2-carboxylate is CCOC(=O)C1CNc2ccc3ccccc3c2O1.
What is the InChIKey of ethyl 3,4-dihydro-2H-benzo[h][1,4]benzoxazine-2-carboxylate?
The InChIKey is UHZJWSPIIXMENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c1-2-18-15(17)13-9-16-12-8-7-10-5-3-4-6-11(10)14(12)19-13/h3-8,13,16H,2,9H2,1H3.
What are the key properties of ethyl 3,4-dihydro-2H-benzo[h][1,4]benzoxazine-2-carboxylate?
ethyl 3,4-dihydro-2H-benzo[h][1,4]benzoxazine-2-carboxylate has a molecular weight of 257.29 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dihydro-2H-benzo[h][1,4]benzoxazine-2-carboxylate is sourced from PubChem (CID 18788373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).