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

C14H13NO3 — CID 18319509

IUPACethyl 9-cyano-2,3-dihydro-1-benzoxepine-4-carboxylate
SMILESCCOC(=O)C1=Cc2cccc(C#N)c2OCC1
InChIInChI=1S/C14H13NO3/c1-2-17-14(16)11-6-7-18-13-10(8-11)4-3-5-12(13)9-15/h3-5,8H,2,6-7H2,1H3
InChIKeyMERCMIYFUDVLRG-UHFFFAOYSA-N
MW243.26 g/mol
LogP2.29
Rot. Bonds2

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

ethyl 9-cyano-2,3-dihydro-1-benzoxepine-4-carboxylate (PubChem CID 18319509) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is ethyl 9-cyano-2,3-dihydro-1-benzoxepine-4-carboxylate.

Molecular Properties

Compound Nameethyl 9-cyano-2,3-dihydro-1-benzoxepine-4-carboxylate
PubChem CID18319509
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Nameethyl 9-cyano-2,3-dihydro-1-benzoxepine-4-carboxylate
SMILESCCOC(=O)C1=Cc2cccc(C#N)c2OCC1
InChIInChI=1S/C14H13NO3/c1-2-17-14(16)11-6-7-18-13-10(8-11)4-3-5-12(13)9-15/h3-5,8H,2,6-7H2,1H3
InChIKeyMERCMIYFUDVLRG-UHFFFAOYSA-N
XLogP2.29
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 9-amino-2,3-dihydro-1-benzoxepine-4-carboxylate
CID 18319514
ethyl 7-amino-9-iodo-2,3-dihydro-1-benzoxepine-4-carboxylate
CID 54364917
ethyl 2-amino-6-cyanobenzoate
CID 91873808
ethyl 2,3-dihydro-1-benzothiepine-4-carboxylate
CID 11481719
methyl 9-(methoxyiminomethyl)-2,3-dihydro-1-benzoxepine-4-carboxylate
CID 73437182
ethyl 1H-indene-2-carboxylate
CID 15378309
diethyl 2-(2-cyanophenyl)propanedioate
CID 13050091
ethyl 2,3-dihydro-1-benzofuran-4-carboxylate
CID 141207282
ethyl 7-cyano-1-benzofuran-3-carboxylate
CID 169234926
2-O-ethyl 1-O-methyl 3-cyanobenzene-1,2-dicarboxylate
CID 91882348
ethyl 6-hydroxy-2,3-dihydro-1-benzofuran-7-carboxylate
CID 174245310
ethyl 2-cyano-6-(3-oxopropyl)benzoate
CID 134643980

Frequently Asked Questions

What is the IUPAC name of ethyl 9-cyano-2,3-dihydro-1-benzoxepine-4-carboxylate?
The IUPAC name of ethyl 9-cyano-2,3-dihydro-1-benzoxepine-4-carboxylate (CID 18319509) is ethyl 9-cyano-2,3-dihydro-1-benzoxepine-4-carboxylate.
What is the SMILES notation for ethyl 9-cyano-2,3-dihydro-1-benzoxepine-4-carboxylate?
The canonical SMILES for ethyl 9-cyano-2,3-dihydro-1-benzoxepine-4-carboxylate is CCOC(=O)C1=Cc2cccc(C#N)c2OCC1.
What is the InChIKey of ethyl 9-cyano-2,3-dihydro-1-benzoxepine-4-carboxylate?
The InChIKey is MERCMIYFUDVLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3/c1-2-17-14(16)11-6-7-18-13-10(8-11)4-3-5-12(13)9-15/h3-5,8H,2,6-7H2,1H3.
What are the key properties of ethyl 9-cyano-2,3-dihydro-1-benzoxepine-4-carboxylate?
ethyl 9-cyano-2,3-dihydro-1-benzoxepine-4-carboxylate has a molecular weight of 243.26 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-cyano-2,3-dihydro-1-benzoxepine-4-carboxylate is sourced from PubChem (CID 18319509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).