ethyl 2-aminocyclopenta-1,3-diene-1-carboxylate

C8H11NO2 — CID 58182888

IUPACethyl 2-aminocyclopenta-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=C(N)C=CC1
InChIInChI=1S/C8H11NO2/c1-2-11-8(10)6-4-3-5-7(6)9/h3,5H,2,4,9H2,1H3
InChIKeyPXUKDZHXZOCFIO-UHFFFAOYSA-N
MW153.18 g/mol
LogP0.72
Rot. Bonds2

About ethyl 2-aminocyclopenta-1,3-diene-1-carboxylate

ethyl 2-aminocyclopenta-1,3-diene-1-carboxylate (PubChem CID 58182888) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is ethyl 2-aminocyclopenta-1,3-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-aminocyclopenta-1,3-diene-1-carboxylate
PubChem CID58182888
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Nameethyl 2-aminocyclopenta-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=C(N)C=CC1
InChIInChI=1S/C8H11NO2/c1-2-11-8(10)6-4-3-5-7(6)9/h3,5H,2,4,9H2,1H3
InChIKeyPXUKDZHXZOCFIO-UHFFFAOYSA-N
XLogP0.72
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Ethyl 3-amino-2-ethylcrotonate
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2-Butenoic acid, 3-amino-2-ethyl-, ethyl ester
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Methyl 3-aminocyclopenta-1,3-diene-1-carboxylate
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Methyl 2-aminocyclopenta-1,3-diene-1-carboxylate
CID 58717205
CID 58739130
CID 58739130
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-aminocyclopenta-1,3-diene-1-carboxylate?
The IUPAC name of ethyl 2-aminocyclopenta-1,3-diene-1-carboxylate (CID 58182888) is ethyl 2-aminocyclopenta-1,3-diene-1-carboxylate.
What is the SMILES notation for ethyl 2-aminocyclopenta-1,3-diene-1-carboxylate?
The canonical SMILES for ethyl 2-aminocyclopenta-1,3-diene-1-carboxylate is CCOC(=O)C1=C(N)C=CC1.
What is the InChIKey of ethyl 2-aminocyclopenta-1,3-diene-1-carboxylate?
The InChIKey is PXUKDZHXZOCFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-2-11-8(10)6-4-3-5-7(6)9/h3,5H,2,4,9H2,1H3.
What are the key properties of ethyl 2-aminocyclopenta-1,3-diene-1-carboxylate?
ethyl 2-aminocyclopenta-1,3-diene-1-carboxylate has a molecular weight of 153.18 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-aminocyclopenta-1,3-diene-1-carboxylate is sourced from PubChem (CID 58182888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).