3-aminocyclopenta-1,3-diene-1-carboxylate

C6H6NO2- — CID 162459452

IUPAC3-aminocyclopenta-1,3-diene-1-carboxylate
SMILESNC1=CCC(C(=O)[O-])=C1
InChIInChI=1S/C6H7NO2/c7-5-2-1-4(3-5)6(8)9/h2-3H,1,7H2,(H,8,9)/p-1
InChIKeyKTIJIQKNPCDVOL-UHFFFAOYSA-M
MW124.12 g/mol
LogP-1.09
Rot. Bonds1

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

3-aminocyclopenta-1,3-diene-1-carboxylate (PubChem CID 162459452) has the molecular formula C6H6NO2- and a molecular weight of 124.12 g/mol. Its IUPAC name is 3-aminocyclopenta-1,3-diene-1-carboxylate.

Molecular Properties

Compound Name3-aminocyclopenta-1,3-diene-1-carboxylate
PubChem CID162459452
Molecular FormulaC6H6NO2-
Molecular Weight124.12 g/mol
Exact Mass124.04
IUPAC Name3-aminocyclopenta-1,3-diene-1-carboxylate
SMILESNC1=CCC(C(=O)[O-])=C1
InChIInChI=1S/C6H7NO2/c7-5-2-1-4(3-5)6(8)9/h2-3H,1,7H2,(H,8,9)/p-1
InChIKeyKTIJIQKNPCDVOL-UHFFFAOYSA-M
XLogP-1.09
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.12
LogP ≤ 5-1.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-aminocyclopenta-1,3-diene-1-carboxylate?
The IUPAC name of 3-aminocyclopenta-1,3-diene-1-carboxylate (CID 162459452) is 3-aminocyclopenta-1,3-diene-1-carboxylate.
What is the SMILES notation for 3-aminocyclopenta-1,3-diene-1-carboxylate?
The canonical SMILES for 3-aminocyclopenta-1,3-diene-1-carboxylate is NC1=CCC(C(=O)[O-])=C1.
What is the InChIKey of 3-aminocyclopenta-1,3-diene-1-carboxylate?
The InChIKey is KTIJIQKNPCDVOL-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H7NO2/c7-5-2-1-4(3-5)6(8)9/h2-3H,1,7H2,(H,8,9)/p-1.
What are the key properties of 3-aminocyclopenta-1,3-diene-1-carboxylate?
3-aminocyclopenta-1,3-diene-1-carboxylate has a molecular weight of 124.12 g/mol, XLogP of -1.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminocyclopenta-1,3-diene-1-carboxylate is sourced from PubChem (CID 162459452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).