methyl 2-amino-3-methylidenecyclohexa-1,5-diene-1-carboxylate

C9H11NO2 — CID 123811764

IUPACmethyl 2-amino-3-methylidenecyclohexa-1,5-diene-1-carboxylate
SMILESC=C1CC=CC(C(=O)OC)=C1N
InChIInChI=1S/C9H11NO2/c1-6-4-3-5-7(8(6)10)9(11)12-2/h3,5H,1,4,10H2,2H3
InChIKeyWJUVMCSQPVJHCI-UHFFFAOYSA-N
MW165.19 g/mol
LogP0.89
Rot. Bonds1

About methyl 2-amino-3-methylidenecyclohexa-1,5-diene-1-carboxylate

methyl 2-amino-3-methylidenecyclohexa-1,5-diene-1-carboxylate (PubChem CID 123811764) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is methyl 2-amino-3-methylidenecyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-3-methylidenecyclohexa-1,5-diene-1-carboxylate
PubChem CID123811764
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Namemethyl 2-amino-3-methylidenecyclohexa-1,5-diene-1-carboxylate
SMILESC=C1CC=CC(C(=O)OC)=C1N
InChIInChI=1S/C9H11NO2/c1-6-4-3-5-7(8(6)10)9(11)12-2/h3,5H,1,4,10H2,2H3
InChIKeyWJUVMCSQPVJHCI-UHFFFAOYSA-N
XLogP0.89
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 2-amino-3-methylidenecyclohexa-1,5-diene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-methylidenecyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl 2-amino-3-methylidenecyclohexa-1,5-diene-1-carboxylate (CID 123811764) is methyl 2-amino-3-methylidenecyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 2-amino-3-methylidenecyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 2-amino-3-methylidenecyclohexa-1,5-diene-1-carboxylate is C=C1CC=CC(C(=O)OC)=C1N.
What is the InChIKey of methyl 2-amino-3-methylidenecyclohexa-1,5-diene-1-carboxylate?
The InChIKey is WJUVMCSQPVJHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-6-4-3-5-7(8(6)10)9(11)12-2/h3,5H,1,4,10H2,2H3.
What are the key properties of methyl 2-amino-3-methylidenecyclohexa-1,5-diene-1-carboxylate?
methyl 2-amino-3-methylidenecyclohexa-1,5-diene-1-carboxylate has a molecular weight of 165.19 g/mol, XLogP of 0.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-methylidenecyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 123811764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).