methyl 7-amino-5-methylcyclohepta-1,3,4,6-tetraene-1-carboxylate

C10H11NO2 — CID 130183746

IUPACmethyl 7-amino-5-methylcyclohepta-1,3,4,6-tetraene-1-carboxylate
SMILESCOC(=O)C1=CC=C=C(C)C=C1N
InChIInChI=1S/C10H11NO2/c1-7-4-3-5-8(9(11)6-7)10(12)13-2/h3,5-6H,11H2,1-2H3
InChIKeyGNCAPUHECJFYRW-UHFFFAOYSA-N
MW177.20 g/mol
LogP1.04
Rot. Bonds1

About methyl 7-amino-5-methylcyclohepta-1,3,4,6-tetraene-1-carboxylate

methyl 7-amino-5-methylcyclohepta-1,3,4,6-tetraene-1-carboxylate (PubChem CID 130183746) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is methyl 7-amino-5-methylcyclohepta-1,3,4,6-tetraene-1-carboxylate.

Molecular Properties

Compound Namemethyl 7-amino-5-methylcyclohepta-1,3,4,6-tetraene-1-carboxylate
PubChem CID130183746
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Namemethyl 7-amino-5-methylcyclohepta-1,3,4,6-tetraene-1-carboxylate
SMILESCOC(=O)C1=CC=C=C(C)C=C1N
InChIInChI=1S/C10H11NO2/c1-7-4-3-5-8(9(11)6-7)10(12)13-2/h3,5-6H,11H2,1-2H3
InChIKeyGNCAPUHECJFYRW-UHFFFAOYSA-N
XLogP1.04
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 7-amino-5-methylcyclohepta-1,3,4,6-tetraene-1-carboxylate?
The IUPAC name of methyl 7-amino-5-methylcyclohepta-1,3,4,6-tetraene-1-carboxylate (CID 130183746) is methyl 7-amino-5-methylcyclohepta-1,3,4,6-tetraene-1-carboxylate.
What is the SMILES notation for methyl 7-amino-5-methylcyclohepta-1,3,4,6-tetraene-1-carboxylate?
The canonical SMILES for methyl 7-amino-5-methylcyclohepta-1,3,4,6-tetraene-1-carboxylate is COC(=O)C1=CC=C=C(C)C=C1N.
What is the InChIKey of methyl 7-amino-5-methylcyclohepta-1,3,4,6-tetraene-1-carboxylate?
The InChIKey is GNCAPUHECJFYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c1-7-4-3-5-8(9(11)6-7)10(12)13-2/h3,5-6H,11H2,1-2H3.
What are the key properties of methyl 7-amino-5-methylcyclohepta-1,3,4,6-tetraene-1-carboxylate?
methyl 7-amino-5-methylcyclohepta-1,3,4,6-tetraene-1-carboxylate has a molecular weight of 177.20 g/mol, XLogP of 1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-amino-5-methylcyclohepta-1,3,4,6-tetraene-1-carboxylate is sourced from PubChem (CID 130183746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).