methyl 4-iminocyclohexa-1,2,5-triene-1-carboxylate

C8H7NO2 — CID 123302612

IUPACmethyl 4-iminocyclohexa-1,2,5-triene-1-carboxylate
SMILES[H]/N=C1/C=C=C(C(=O)OC)C=C1
InChIInChI=1S/C8H7NO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2,4-5,9H,1H3/b9-7+
InChIKeyHRIXVSJKWBFCMI-VQHVLOKHSA-N
MW149.15 g/mol
LogP0.83
Rot. Bonds1

About methyl 4-iminocyclohexa-1,2,5-triene-1-carboxylate

methyl 4-iminocyclohexa-1,2,5-triene-1-carboxylate (PubChem CID 123302612) has the molecular formula C8H7NO2 and a molecular weight of 149.15 g/mol. Its IUPAC name is methyl 4-iminocyclohexa-1,2,5-triene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-iminocyclohexa-1,2,5-triene-1-carboxylate
PubChem CID123302612
Molecular FormulaC8H7NO2
Molecular Weight149.15 g/mol
Exact Mass149.05
IUPAC Namemethyl 4-iminocyclohexa-1,2,5-triene-1-carboxylate
SMILES[H]/N=C1/C=C=C(C(=O)OC)C=C1
InChIInChI=1S/C8H7NO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2,4-5,9H,1H3/b9-7+
InChIKeyHRIXVSJKWBFCMI-VQHVLOKHSA-N
XLogP0.83
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 50.83
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

methyl 6-methyl-2H-pyridin-2-ide-3-carboxylate;rutherfordium
CID 59876396
Methyl 3,4-diiminocyclohexa-1,5-diene-1-carboxylate
CID 89322291
[(2E,3Z)-2-ethylidene-5-iminohepta-3,6-dienyl] acetate
CID 134388134
methyl (Z)-5-imino-4-methyl-2-methylidenehex-3-enoate
CID 135175009
Ethyl 4-iminocyclohexa-1,5-diene-1-carboxylate
CID 142650575
methyl (Z)-5-imino-5-methoxy-2-methylidenepent-3-enoate
CID 144606018
Methyl 4-iminocyclohexa-1,5-diene-1-carboxylate
CID 100954696
(4-Methoxycarbonylcyclohexa-2,4-dien-1-ylidene)azanide
CID 101133418

Frequently Asked Questions

What is the IUPAC name of methyl 4-iminocyclohexa-1,2,5-triene-1-carboxylate?
The IUPAC name of methyl 4-iminocyclohexa-1,2,5-triene-1-carboxylate (CID 123302612) is methyl 4-iminocyclohexa-1,2,5-triene-1-carboxylate.
What is the SMILES notation for methyl 4-iminocyclohexa-1,2,5-triene-1-carboxylate?
The canonical SMILES for methyl 4-iminocyclohexa-1,2,5-triene-1-carboxylate is [H]/N=C1/C=C=C(C(=O)OC)C=C1.
What is the InChIKey of methyl 4-iminocyclohexa-1,2,5-triene-1-carboxylate?
The InChIKey is HRIXVSJKWBFCMI-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H7NO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2,4-5,9H,1H3/b9-7+.
What are the key properties of methyl 4-iminocyclohexa-1,2,5-triene-1-carboxylate?
methyl 4-iminocyclohexa-1,2,5-triene-1-carboxylate has a molecular weight of 149.15 g/mol, XLogP of 0.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-iminocyclohexa-1,2,5-triene-1-carboxylate is sourced from PubChem (CID 123302612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).