ethyl 4-iminocyclohexa-1,5-diene-1-carboxylate

C9H11NO2 — CID 142650575

IUPACethyl 4-iminocyclohexa-1,5-diene-1-carboxylate
SMILES[H]/N=C1/C=CC(C(=O)OCC)=CC1
InChIInChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-5,10H,2,6H2,1H3/b10-8-
InChIKeyGRPXLTPKWJTJMK-NTMALXAHSA-N
MW165.19 g/mol
LogP1.46
Rot. Bonds2

About ethyl 4-iminocyclohexa-1,5-diene-1-carboxylate

ethyl 4-iminocyclohexa-1,5-diene-1-carboxylate (PubChem CID 142650575) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is ethyl 4-iminocyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-iminocyclohexa-1,5-diene-1-carboxylate
PubChem CID142650575
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Nameethyl 4-iminocyclohexa-1,5-diene-1-carboxylate
SMILES[H]/N=C1/C=CC(C(=O)OCC)=CC1
InChIInChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-5,10H,2,6H2,1H3/b10-8-
InChIKeyGRPXLTPKWJTJMK-NTMALXAHSA-N
XLogP1.46
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-6-ethoxycarbonyl-1,2,3,4-tetrahydroazulene-2-carboxylic acid
CID 139059695
ethyl 5-(4-ethylphenyl)cyclohepta-1,4,6-triene-1-carboxylate
CID 143394539
diethyl cyclohexa-1,4-diene-1,2-dicarboxylate
CID 13042860
ethyl cyclopenta-1,3-diene-1-carboxylate
CID 175029931
ethyl 2H-pyran-5-carboxylate
CID 56632692
ethyl 3-(dimethylaminomethylidene)cyclopenta-1,4-diene-1-carboxylate
CID 173206927
diethyl cyclohepta-2,7-diene-1,2-dicarboxylate
CID 66809712
prop-2-enyl 4-methyliminocyclohexa-1,5-diene-1-carboxylate
CID 70456587
diethyl 4H-selenopyran-2,6-dicarboxylate
CID 10661071
ethyl 1-imino-2,3-dihydroindene-5-carboxylate
CID 89172914
diethyl cyclohepta-2,4,7-triene-1,2-dicarboxylate
CID 66809592
ethyl 5-oxocyclohexene-1-carboxylate
CID 101467436

Frequently Asked Questions

What is the IUPAC name of ethyl 4-iminocyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of ethyl 4-iminocyclohexa-1,5-diene-1-carboxylate (CID 142650575) is ethyl 4-iminocyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for ethyl 4-iminocyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for ethyl 4-iminocyclohexa-1,5-diene-1-carboxylate is [H]/N=C1/C=CC(C(=O)OCC)=CC1.
What is the InChIKey of ethyl 4-iminocyclohexa-1,5-diene-1-carboxylate?
The InChIKey is GRPXLTPKWJTJMK-NTMALXAHSA-N. The full InChI is InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-5,10H,2,6H2,1H3/b10-8-.
What are the key properties of ethyl 4-iminocyclohexa-1,5-diene-1-carboxylate?
ethyl 4-iminocyclohexa-1,5-diene-1-carboxylate has a molecular weight of 165.19 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-iminocyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 142650575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).