methyl (6Z)-6-ethylidene-5-iminocyclohexa-1,3-diene-1-carboxylate

C10H11NO2 — CID 170120381

IUPACmethyl (6Z)-6-ethylidene-5-iminocyclohexa-1,3-diene-1-carboxylate
SMILES[H]/N=C1\C=CC=C(C(=O)OC)\C1=C\C
InChIInChI=1S/C10H11NO2/c1-3-7-8(10(12)13-2)5-4-6-9(7)11/h3-6,11H,1-2H3/b7-3-,11-9+
InChIKeyHDFGDPDMVBLURB-ZDYUSVQVSA-N
MW177.20 g/mol
LogP1.62
Rot. Bonds1

About methyl (6Z)-6-ethylidene-5-iminocyclohexa-1,3-diene-1-carboxylate

methyl (6Z)-6-ethylidene-5-iminocyclohexa-1,3-diene-1-carboxylate (PubChem CID 170120381) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is methyl (6Z)-6-ethylidene-5-iminocyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl (6Z)-6-ethylidene-5-iminocyclohexa-1,3-diene-1-carboxylate
PubChem CID170120381
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Namemethyl (6Z)-6-ethylidene-5-iminocyclohexa-1,3-diene-1-carboxylate
SMILES[H]/N=C1\C=CC=C(C(=O)OC)\C1=C\C
InChIInChI=1S/C10H11NO2/c1-3-7-8(10(12)13-2)5-4-6-9(7)11/h3-6,11H,1-2H3/b7-3-,11-9+
InChIKeyHDFGDPDMVBLURB-ZDYUSVQVSA-N
XLogP1.62
TPSA50.15 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 ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (6Z)-6-ethylidene-5-iminocyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl (6Z)-6-ethylidene-5-iminocyclohexa-1,3-diene-1-carboxylate (CID 170120381) is methyl (6Z)-6-ethylidene-5-iminocyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl (6Z)-6-ethylidene-5-iminocyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl (6Z)-6-ethylidene-5-iminocyclohexa-1,3-diene-1-carboxylate is [H]/N=C1\C=CC=C(C(=O)OC)\C1=C\C.
What is the InChIKey of methyl (6Z)-6-ethylidene-5-iminocyclohexa-1,3-diene-1-carboxylate?
The InChIKey is HDFGDPDMVBLURB-ZDYUSVQVSA-N. The full InChI is InChI=1S/C10H11NO2/c1-3-7-8(10(12)13-2)5-4-6-9(7)11/h3-6,11H,1-2H3/b7-3-,11-9+.
What are the key properties of methyl (6Z)-6-ethylidene-5-iminocyclohexa-1,3-diene-1-carboxylate?
methyl (6Z)-6-ethylidene-5-iminocyclohexa-1,3-diene-1-carboxylate has a molecular weight of 177.20 g/mol, XLogP of 1.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6Z)-6-ethylidene-5-iminocyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 170120381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).