methyl 4-aminocyclopenta-1,3-diene-1-carboxylate

C7H9NO2 — CID 55284515

IUPACmethyl 4-aminocyclopenta-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=C(N)C1
InChIInChI=1S/C7H9NO2/c1-10-7(9)5-2-3-6(8)4-5/h2-3H,4,8H2,1H3
InChIKeyAWYNTECJOHMDOV-UHFFFAOYSA-N
MW139.15 g/mol
LogP0.33
Rot. Bonds1

About methyl 4-aminocyclopenta-1,3-diene-1-carboxylate

methyl 4-aminocyclopenta-1,3-diene-1-carboxylate (PubChem CID 55284515) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is methyl 4-aminocyclopenta-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-aminocyclopenta-1,3-diene-1-carboxylate
PubChem CID55284515
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Namemethyl 4-aminocyclopenta-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=C(N)C1
InChIInChI=1S/C7H9NO2/c1-10-7(9)5-2-3-6(8)4-5/h2-3H,4,8H2,1H3
InChIKeyAWYNTECJOHMDOV-UHFFFAOYSA-N
XLogP0.33
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-aminocyclopenta-1,3-diene-1-carboxylate?
The IUPAC name of methyl 4-aminocyclopenta-1,3-diene-1-carboxylate (CID 55284515) is methyl 4-aminocyclopenta-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 4-aminocyclopenta-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 4-aminocyclopenta-1,3-diene-1-carboxylate is COC(=O)C1=CC=C(N)C1.
What is the InChIKey of methyl 4-aminocyclopenta-1,3-diene-1-carboxylate?
The InChIKey is AWYNTECJOHMDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2/c1-10-7(9)5-2-3-6(8)4-5/h2-3H,4,8H2,1H3.
What are the key properties of methyl 4-aminocyclopenta-1,3-diene-1-carboxylate?
methyl 4-aminocyclopenta-1,3-diene-1-carboxylate has a molecular weight of 139.15 g/mol, XLogP of 0.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-aminocyclopenta-1,3-diene-1-carboxylate is sourced from PubChem (CID 55284515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).