methyl 4-aminocyclohepta-1,3,5,6-tetraene-1-carboxylate

C9H9NO2 — CID 91089288

IUPACmethyl 4-aminocyclohepta-1,3,5,6-tetraene-1-carboxylate
SMILESCOC(=O)C1=CC=C(N)C=C=C1
InChIInChI=1S/C9H9NO2/c1-12-9(11)7-3-2-4-8(10)6-5-7/h3-6H,10H2,1H3
InChIKeyLYMYGPRXJOQUQA-UHFFFAOYSA-N
MW163.18 g/mol
LogP0.65
Rot. Bonds1

About methyl 4-aminocyclohepta-1,3,5,6-tetraene-1-carboxylate

methyl 4-aminocyclohepta-1,3,5,6-tetraene-1-carboxylate (PubChem CID 91089288) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is methyl 4-aminocyclohepta-1,3,5,6-tetraene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-aminocyclohepta-1,3,5,6-tetraene-1-carboxylate
PubChem CID91089288
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Namemethyl 4-aminocyclohepta-1,3,5,6-tetraene-1-carboxylate
SMILESCOC(=O)C1=CC=C(N)C=C=C1
InChIInChI=1S/C9H9NO2/c1-12-9(11)7-3-2-4-8(10)6-5-7/h3-6H,10H2,1H3
InChIKeyLYMYGPRXJOQUQA-UHFFFAOYSA-N
XLogP0.65
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-aminocyclohepta-1,3,5,6-tetraene-1-carboxylate?
The IUPAC name of methyl 4-aminocyclohepta-1,3,5,6-tetraene-1-carboxylate (CID 91089288) is methyl 4-aminocyclohepta-1,3,5,6-tetraene-1-carboxylate.
What is the SMILES notation for methyl 4-aminocyclohepta-1,3,5,6-tetraene-1-carboxylate?
The canonical SMILES for methyl 4-aminocyclohepta-1,3,5,6-tetraene-1-carboxylate is COC(=O)C1=CC=C(N)C=C=C1.
What is the InChIKey of methyl 4-aminocyclohepta-1,3,5,6-tetraene-1-carboxylate?
The InChIKey is LYMYGPRXJOQUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c1-12-9(11)7-3-2-4-8(10)6-5-7/h3-6H,10H2,1H3.
What are the key properties of methyl 4-aminocyclohepta-1,3,5,6-tetraene-1-carboxylate?
methyl 4-aminocyclohepta-1,3,5,6-tetraene-1-carboxylate has a molecular weight of 163.18 g/mol, XLogP of 0.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-aminocyclohepta-1,3,5,6-tetraene-1-carboxylate is sourced from PubChem (CID 91089288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).