methyl 6-aminocyclohexa-1,5-diene-1-carboxylate

C8H11NO2 — CID 118258736

IUPACmethyl 6-aminocyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=CCCC=C1N
InChIInChI=1S/C8H11NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h4-5H,2-3,9H2,1H3
InChIKeyCJTOVFAIQYGYPW-UHFFFAOYSA-N
MW153.18 g/mol
LogP0.72
Rot. Bonds1

About methyl 6-aminocyclohexa-1,5-diene-1-carboxylate

methyl 6-aminocyclohexa-1,5-diene-1-carboxylate (PubChem CID 118258736) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is methyl 6-aminocyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-aminocyclohexa-1,5-diene-1-carboxylate
PubChem CID118258736
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Namemethyl 6-aminocyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=CCCC=C1N
InChIInChI=1S/C8H11NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h4-5H,2-3,9H2,1H3
InChIKeyCJTOVFAIQYGYPW-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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Frequently Asked Questions

What is the IUPAC name of methyl 6-aminocyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl 6-aminocyclohexa-1,5-diene-1-carboxylate (CID 118258736) is methyl 6-aminocyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 6-aminocyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 6-aminocyclohexa-1,5-diene-1-carboxylate is COC(=O)C1=CCCC=C1N.
What is the InChIKey of methyl 6-aminocyclohexa-1,5-diene-1-carboxylate?
The InChIKey is CJTOVFAIQYGYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h4-5H,2-3,9H2,1H3.
What are the key properties of methyl 6-aminocyclohexa-1,5-diene-1-carboxylate?
methyl 6-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 6-aminocyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 118258736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).