propyl 2-aminocyclohexa-1,5-diene-1-carboxylate

C10H15NO2 — CID 143986441

IUPACpropyl 2-aminocyclohexa-1,5-diene-1-carboxylate
SMILESCCCOC(=O)C1=C(N)CCC=C1
InChIInChI=1S/C10H15NO2/c1-2-7-13-10(12)8-5-3-4-6-9(8)11/h3,5H,2,4,6-7,11H2,1H3
InChIKeyISTGXLCUDCOPHV-UHFFFAOYSA-N
MW181.23 g/mol
LogP1.50
Rot. Bonds3

About propyl 2-aminocyclohexa-1,5-diene-1-carboxylate

propyl 2-aminocyclohexa-1,5-diene-1-carboxylate (PubChem CID 143986441) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is propyl 2-aminocyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namepropyl 2-aminocyclohexa-1,5-diene-1-carboxylate
PubChem CID143986441
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Namepropyl 2-aminocyclohexa-1,5-diene-1-carboxylate
SMILESCCCOC(=O)C1=C(N)CCC=C1
InChIInChI=1S/C10H15NO2/c1-2-7-13-10(12)8-5-3-4-6-9(8)11/h3,5H,2,4,6-7,11H2,1H3
InChIKeyISTGXLCUDCOPHV-UHFFFAOYSA-N
XLogP1.50
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (E,2Z)-2-(1-aminoethylidene)-5-oxohex-3-enoate
CID 12101946
Ethyl 4-amino-2,4-difluorocyclohexa-1,5-diene-1-carboxylate
CID 140462608
Methyl 2-amino-5-fluorocyclohepta-1,4,6-triene-1-carboxylate
CID 142819048
ethyl (Z,2E)-2-(1-aminoethylidene)-5-oxohex-3-enoate
CID 135009610
ethyl (2Z)-3-amino-2-ethenyl-4,4-difluorohepta-2,6-dienoate
CID 11687273
1,4-Cyclopentadiene-1-carboxylic acid, 3-(1-aminoethylidene)-, methyl ester
CID 5367342
Ethyl 3-aminohex-2-enoate
CID 10931697
ethyl (2E)-3-amino-2-hexenoate
CID 10986503
3-amino-4-methyl-2-prop-2-enyl-2H-furan-5-one
CID 21037700
methyl (2E)-2-(5-aminocyclohexa-2,4-dien-1-ylidene)acetate
CID 22060409
Prop-2-enyl 2-(methylamino)-3-(oxomethylidene)cyclohexa-1,5-diene-1-carboxylate
CID 53930865
ethyl (E,2Z)-2-(1-aminoethylidene)hex-3-enoate
CID 58117327

Frequently Asked Questions

What is the IUPAC name of propyl 2-aminocyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of propyl 2-aminocyclohexa-1,5-diene-1-carboxylate (CID 143986441) is propyl 2-aminocyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for propyl 2-aminocyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for propyl 2-aminocyclohexa-1,5-diene-1-carboxylate is CCCOC(=O)C1=C(N)CCC=C1.
What is the InChIKey of propyl 2-aminocyclohexa-1,5-diene-1-carboxylate?
The InChIKey is ISTGXLCUDCOPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-2-7-13-10(12)8-5-3-4-6-9(8)11/h3,5H,2,4,6-7,11H2,1H3.
What are the key properties of propyl 2-aminocyclohexa-1,5-diene-1-carboxylate?
propyl 2-aminocyclohexa-1,5-diene-1-carboxylate has a molecular weight of 181.23 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 propyl 2-aminocyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 143986441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).