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

C8H11NO2 — CID 152888407

IUPACmethyl 2-aminocyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=C(N)CCC=C1
InChIInChI=1S/C8H11NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2,4H,3,5,9H2,1H3
InChIKeyUCYOETATWGBZEV-UHFFFAOYSA-N
MW153.18 g/mol
LogP0.72
Rot. Bonds1

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

methyl 2-aminocyclohexa-1,5-diene-1-carboxylate (PubChem CID 152888407) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is methyl 2-aminocyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-aminocyclohexa-1,5-diene-1-carboxylate
PubChem CID152888407
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Namemethyl 2-aminocyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=C(N)CCC=C1
InChIInChI=1S/C8H11NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2,4H,3,5,9H2,1H3
InChIKeyUCYOETATWGBZEV-UHFFFAOYSA-N
XLogP0.72
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
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

ethyl (E,2Z)-2-(1-aminoethylidene)-5-oxohex-3-enoate
CID 12101946
Methyl 2-amino-5-fluorocyclohepta-1,4,6-triene-1-carboxylate
CID 142819048
methyl (2E)-3-amino-2-(1-fluoroethenyl)penta-2,4-dienoate
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methyl (2Z,4E)-3-amino-6,6-difluoro-5-methyl-2-[(E)-pent-1-enyl]hepta-2,4-dienoate
CID 176942836
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
methyl (2E)-2-(5-aminocyclohexa-2,4-dien-1-ylidene)acetate
CID 22060409
ethyl (E,2Z)-2-(1-aminoethylidene)hex-3-enoate
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Ethyl 2-aminocyclopenta-1,3-diene-1-carboxylate
CID 58182888
Methyl 2-aminocyclopenta-1,3-diene-1-carboxylate
CID 58717205
Methyl 3-amino-2-methylbenzene-5-ide-1-carboxylate;yttrium
CID 59696394

Frequently Asked Questions

What is the IUPAC name of methyl 2-aminocyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl 2-aminocyclohexa-1,5-diene-1-carboxylate (CID 152888407) is methyl 2-aminocyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 2-aminocyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 2-aminocyclohexa-1,5-diene-1-carboxylate is COC(=O)C1=C(N)CCC=C1.
What is the InChIKey of methyl 2-aminocyclohexa-1,5-diene-1-carboxylate?
The InChIKey is UCYOETATWGBZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2,4H,3,5,9H2,1H3.
What are the key properties of methyl 2-aminocyclohexa-1,5-diene-1-carboxylate?
methyl 2-aminocyclohexa-1,5-diene-1-carboxylate has a molecular weight of 153.18 g/mol, XLogP of 0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-aminocyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 152888407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).