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

C8H8NO2+ — CID 100954696

IUPACmethyl 4-iminocyclohexa-1,5-diene-1-carboxylate
SMILES[H]/N=C1\C=CC(C(=O)OC)=C[CH+]1
InChIInChI=1S/C8H8NO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3/q+1
InChIKeyNPGTYKBDNSCLKQ-UHFFFAOYSA-N
MW150.16 g/mol
LogP0.88
Rot. Bonds1

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

methyl 4-iminocyclohexa-1,5-diene-1-carboxylate (PubChem CID 100954696) has the molecular formula C8H8NO2+ and a molecular weight of 150.16 g/mol. Its IUPAC name is methyl 4-iminocyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-iminocyclohexa-1,5-diene-1-carboxylate
PubChem CID100954696
Molecular FormulaC8H8NO2+
Molecular Weight150.16 g/mol
Exact Mass150.05
IUPAC Namemethyl 4-iminocyclohexa-1,5-diene-1-carboxylate
SMILES[H]/N=C1\C=CC(C(=O)OC)=C[CH+]1
InChIInChI=1S/C8H8NO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3/q+1
InChIKeyNPGTYKBDNSCLKQ-UHFFFAOYSA-N
XLogP0.88
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.16
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (4E)-4-ethylidene-5-fluoro-3-iminocyclohexa-1,5-diene-1-carboxylate
CID 144524458
Methoxycarbonyl-o-benzoquinone diimine
CID 129738302
(4-Methanethioyloxycarbonylcyclohexa-2,4-dien-1-ylidene)-methylazanium chloride
CID 22138580
Methyl 4-aminooxyiminocyclohexa-1,5-diene-1-carboxylate
CID 53918569
Ethyl 4-diazocyclohexa-1,5-diene-1-carboxylate
CID 54066856
Methyl 3-diazocyclohexa-1,5-diene-1-carboxylate
CID 54147688
Methyl 6-aminooxyiminocyclohexa-1,3-diene-1-carboxylate
CID 54221646
Methyl 4-(3-methoxy-3-oxopropyl)iminocyclohexa-1,5-diene-1-carboxylate
CID 67807430
Ethyl 6-iminocyclohexa-1,3-diene-1-carboxylate;hydrochloride
CID 70392857
Ethyl 6-iminocyclohexa-1,3-diene-1-carboxylate
CID 70392858
Methyl 4-(chloromethylimino)cyclohexa-1,5-diene-1-carboxylate;hydrochloride
CID 70456484
Prop-2-enyl 4-methyliminocyclohexa-1,5-diene-1-carboxylate
CID 70456587

Frequently Asked Questions

What is the IUPAC name of methyl 4-iminocyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl 4-iminocyclohexa-1,5-diene-1-carboxylate (CID 100954696) is methyl 4-iminocyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 4-iminocyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 4-iminocyclohexa-1,5-diene-1-carboxylate is [H]/N=C1\C=CC(C(=O)OC)=C[CH+]1.
What is the InChIKey of methyl 4-iminocyclohexa-1,5-diene-1-carboxylate?
The InChIKey is NPGTYKBDNSCLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8NO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3/q+1.
What are the key properties of methyl 4-iminocyclohexa-1,5-diene-1-carboxylate?
methyl 4-iminocyclohexa-1,5-diene-1-carboxylate has a molecular weight of 150.16 g/mol, XLogP of 0.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-iminocyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 100954696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).