methyl 6-aminocyclohexa-1,3,4-triene-1-carboxylate

C8H9NO2 — CID 89048553

IUPACmethyl 6-aminocyclohexa-1,3,4-triene-1-carboxylate
SMILESCOC(=O)C1=CC=C=CC1N
InChIInChI=1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2,4-5,7H,9H2,1H3
InChIKeyHIGMKGPNPXTQID-UHFFFAOYSA-N
MW151.16 g/mol
LogP0.14
Rot. Bonds1

About methyl 6-aminocyclohexa-1,3,4-triene-1-carboxylate

methyl 6-aminocyclohexa-1,3,4-triene-1-carboxylate (PubChem CID 89048553) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is methyl 6-aminocyclohexa-1,3,4-triene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-aminocyclohexa-1,3,4-triene-1-carboxylate
PubChem CID89048553
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Namemethyl 6-aminocyclohexa-1,3,4-triene-1-carboxylate
SMILESCOC(=O)C1=CC=C=CC1N
InChIInChI=1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2,4-5,7H,9H2,1H3
InChIKeyHIGMKGPNPXTQID-UHFFFAOYSA-N
XLogP0.14
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 6-aminocyclohexa-1,3,4-triene-1-carboxylate?
The IUPAC name of methyl 6-aminocyclohexa-1,3,4-triene-1-carboxylate (CID 89048553) is methyl 6-aminocyclohexa-1,3,4-triene-1-carboxylate.
What is the SMILES notation for methyl 6-aminocyclohexa-1,3,4-triene-1-carboxylate?
The canonical SMILES for methyl 6-aminocyclohexa-1,3,4-triene-1-carboxylate is COC(=O)C1=CC=C=CC1N.
What is the InChIKey of methyl 6-aminocyclohexa-1,3,4-triene-1-carboxylate?
The InChIKey is HIGMKGPNPXTQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2,4-5,7H,9H2,1H3.
What are the key properties of methyl 6-aminocyclohexa-1,3,4-triene-1-carboxylate?
methyl 6-aminocyclohexa-1,3,4-triene-1-carboxylate has a molecular weight of 151.16 g/mol, XLogP of 0.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-aminocyclohexa-1,3,4-triene-1-carboxylate is sourced from PubChem (CID 89048553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).