ethyl 9-amino-2,3-dihydro-1-benzoxepine-4-carboxylate

C13H15NO3 — CID 18319514

IUPACethyl 9-amino-2,3-dihydro-1-benzoxepine-4-carboxylate
SMILESCCOC(=O)C1=Cc2cccc(N)c2OCC1
InChIInChI=1S/C13H15NO3/c1-2-16-13(15)10-6-7-17-12-9(8-10)4-3-5-11(12)14/h3-5,8H,2,6-7,14H2,1H3
InChIKeyPBZAEDTXHBPLIP-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.00
Rot. Bonds2

About ethyl 9-amino-2,3-dihydro-1-benzoxepine-4-carboxylate

ethyl 9-amino-2,3-dihydro-1-benzoxepine-4-carboxylate (PubChem CID 18319514) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is ethyl 9-amino-2,3-dihydro-1-benzoxepine-4-carboxylate.

Molecular Properties

Compound Nameethyl 9-amino-2,3-dihydro-1-benzoxepine-4-carboxylate
PubChem CID18319514
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Nameethyl 9-amino-2,3-dihydro-1-benzoxepine-4-carboxylate
SMILESCCOC(=O)C1=Cc2cccc(N)c2OCC1
InChIInChI=1S/C13H15NO3/c1-2-16-13(15)10-6-7-17-12-9(8-10)4-3-5-11(12)14/h3-5,8H,2,6-7,14H2,1H3
InChIKeyPBZAEDTXHBPLIP-UHFFFAOYSA-N
XLogP2.00
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 9-amino-2,3-dihydro-1-benzoxepine-4-carboxylate?
The IUPAC name of ethyl 9-amino-2,3-dihydro-1-benzoxepine-4-carboxylate (CID 18319514) is ethyl 9-amino-2,3-dihydro-1-benzoxepine-4-carboxylate.
What is the SMILES notation for ethyl 9-amino-2,3-dihydro-1-benzoxepine-4-carboxylate?
The canonical SMILES for ethyl 9-amino-2,3-dihydro-1-benzoxepine-4-carboxylate is CCOC(=O)C1=Cc2cccc(N)c2OCC1.
What is the InChIKey of ethyl 9-amino-2,3-dihydro-1-benzoxepine-4-carboxylate?
The InChIKey is PBZAEDTXHBPLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-2-16-13(15)10-6-7-17-12-9(8-10)4-3-5-11(12)14/h3-5,8H,2,6-7,14H2,1H3.
What are the key properties of ethyl 9-amino-2,3-dihydro-1-benzoxepine-4-carboxylate?
ethyl 9-amino-2,3-dihydro-1-benzoxepine-4-carboxylate has a molecular weight of 233.27 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-amino-2,3-dihydro-1-benzoxepine-4-carboxylate is sourced from PubChem (CID 18319514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).