ethyl 2-(1H-azepin-2-yl)acetate

C10H13NO2 — CID 70069810

IUPACethyl 2-(1H-azepin-2-yl)acetate
SMILESCCOC(=O)CC1=CC=CC=CN1
InChIInChI=1S/C10H13NO2/c1-2-13-10(12)8-9-6-4-3-5-7-11-9/h3-7,11H,2,8H2,1H3
InChIKeySXBKZAPLNXQEFZ-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.50
Rot. Bonds3

About ethyl 2-(1H-azepin-2-yl)acetate

ethyl 2-(1H-azepin-2-yl)acetate (PubChem CID 70069810) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is ethyl 2-(1H-azepin-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(1H-azepin-2-yl)acetate
PubChem CID70069810
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Nameethyl 2-(1H-azepin-2-yl)acetate
SMILESCCOC(=O)CC1=CC=CC=CN1
InChIInChI=1S/C10H13NO2/c1-2-13-10(12)8-9-6-4-3-5-7-11-9/h3-7,11H,2,8H2,1H3
InChIKeySXBKZAPLNXQEFZ-UHFFFAOYSA-N
XLogP1.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 143988749
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CID 153405256
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CID 174290381
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CID 174290382
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CID 174857675
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CID 175113146
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CID 175949162
CID 175949162

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1H-azepin-2-yl)acetate?
The IUPAC name of ethyl 2-(1H-azepin-2-yl)acetate (CID 70069810) is ethyl 2-(1H-azepin-2-yl)acetate.
What is the SMILES notation for ethyl 2-(1H-azepin-2-yl)acetate?
The canonical SMILES for ethyl 2-(1H-azepin-2-yl)acetate is CCOC(=O)CC1=CC=CC=CN1.
What is the InChIKey of ethyl 2-(1H-azepin-2-yl)acetate?
The InChIKey is SXBKZAPLNXQEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-2-13-10(12)8-9-6-4-3-5-7-11-9/h3-7,11H,2,8H2,1H3.
What are the key properties of ethyl 2-(1H-azepin-2-yl)acetate?
ethyl 2-(1H-azepin-2-yl)acetate has a molecular weight of 179.22 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1H-azepin-2-yl)acetate is sourced from PubChem (CID 70069810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).