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

C7H9NO2 — CID 20619345

IUPACmethyl 3-aminocyclopenta-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC(N)=CC1
InChIInChI=1S/C7H9NO2/c1-10-7(9)5-2-3-6(8)4-5/h3-4H,2,8H2,1H3
InChIKeyIDUXQHPYJIXKPH-UHFFFAOYSA-N
MW139.15 g/mol
LogP0.33
Rot. Bonds1

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

methyl 3-aminocyclopenta-1,3-diene-1-carboxylate (PubChem CID 20619345) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is methyl 3-aminocyclopenta-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-aminocyclopenta-1,3-diene-1-carboxylate
PubChem CID20619345
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Namemethyl 3-aminocyclopenta-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC(N)=CC1
InChIInChI=1S/C7H9NO2/c1-10-7(9)5-2-3-6(8)4-5/h3-4H,2,8H2,1H3
InChIKeyIDUXQHPYJIXKPH-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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Related Compounds

1,4-Cyclopentadiene-1-carboxylic acid, 3-(1-aminoethylidene)-, methyl ester
CID 5367342
1,3-Cyclopentadiene-1,3-dicarboxylic acid, 5-(1-aminoethylidene)-2-methyl-, dimethyl ester
CID 5374413
Methyl 4-aminocyclopenta-1,3-diene-1-carboxylate
CID 55284515
Ethyl 2-aminocyclopenta-1,3-diene-1-carboxylate
CID 58182888
Methyl 2-aminocyclopenta-1,3-diene-1-carboxylate
CID 58717205
Methyl 5-aminocyclopenta-1,4-diene-1-carboxylate
CID 59648596
Methyl 2-(3-aminocyclohexa-2,4-dien-1-ylidene)acetate
CID 66758733
Methyl 6-aminocyclohepta-1,3,5-triene-1-carboxylate
CID 70597623
Methyl 5-aminocyclohepta-1,3,4,6-tetraene-1-carboxylate
CID 88226636
methyl (3Z)-4-amino-2-methylidenehexa-3,5-dienoate
CID 88561213
4-[(1Z,3E)-3-aminopenta-1,3-dienyl]-2H-furan-5-one
CID 89214086
methyl (2E,4E)-5-amino-2-[(E)-2-methylbut-1-enyl]hexa-2,4-dienoate
CID 89661929

Frequently Asked Questions

What is the IUPAC name of methyl 3-aminocyclopenta-1,3-diene-1-carboxylate?
The IUPAC name of methyl 3-aminocyclopenta-1,3-diene-1-carboxylate (CID 20619345) is methyl 3-aminocyclopenta-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 3-aminocyclopenta-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 3-aminocyclopenta-1,3-diene-1-carboxylate is COC(=O)C1=CC(N)=CC1.
What is the InChIKey of methyl 3-aminocyclopenta-1,3-diene-1-carboxylate?
The InChIKey is IDUXQHPYJIXKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2/c1-10-7(9)5-2-3-6(8)4-5/h3-4H,2,8H2,1H3.
What are the key properties of methyl 3-aminocyclopenta-1,3-diene-1-carboxylate?
methyl 3-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 3-aminocyclopenta-1,3-diene-1-carboxylate is sourced from PubChem (CID 20619345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).