fluoro (3Z)-4-imino-3-(2-iminopropylidene)-5-methoxycyclohexa-1,5-diene-1-carboxylate

C11H11FN2O3 — CID 156896221

IUPACfluoro (3Z)-4-imino-3-(2-iminopropylidene)-5-methoxycyclohexa-1,5-diene-1-carboxylate
SMILES[H]/N=C1\C(OC)=CC(C(=O)OF)=C\C1=C\C(C)=N\[H]
InChIInChI=1S/C11H11FN2O3/c1-6(13)3-7-4-8(11(15)17-12)5-9(16-2)10(7)14/h3-5,13-14H,1-2H3/b7-3-,13-6+,14-10-
InChIKeyIDEALTGXWDXOHY-VRVJVBABSA-N
MW238.22 g/mol
LogP1.87
Rot. Bonds3

About fluoro (3Z)-4-imino-3-(2-iminopropylidene)-5-methoxycyclohexa-1,5-diene-1-carboxylate

fluoro (3Z)-4-imino-3-(2-iminopropylidene)-5-methoxycyclohexa-1,5-diene-1-carboxylate (PubChem CID 156896221) has the molecular formula C11H11FN2O3 and a molecular weight of 238.22 g/mol. Its IUPAC name is fluoro (3Z)-4-imino-3-(2-iminopropylidene)-5-methoxycyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namefluoro (3Z)-4-imino-3-(2-iminopropylidene)-5-methoxycyclohexa-1,5-diene-1-carboxylate
PubChem CID156896221
Molecular FormulaC11H11FN2O3
Molecular Weight238.22 g/mol
Exact Mass238.08
IUPAC Namefluoro (3Z)-4-imino-3-(2-iminopropylidene)-5-methoxycyclohexa-1,5-diene-1-carboxylate
SMILES[H]/N=C1\C(OC)=CC(C(=O)OF)=C\C1=C\C(C)=N\[H]
InChIInChI=1S/C11H11FN2O3/c1-6(13)3-7-4-8(11(15)17-12)5-9(16-2)10(7)14/h3-5,13-14H,1-2H3/b7-3-,13-6+,14-10-
InChIKeyIDEALTGXWDXOHY-VRVJVBABSA-N
XLogP1.87
TPSA83.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.22
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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
Methyl 3,4-diiminocyclohexa-1,5-diene-1-carboxylate
CID 89322291
Methanamine;methyl 3,4-diimino-6-methylcyclohexa-1,5-diene-1-carboxylate
CID 155698760
(3Z)-4-imino-3-(2-iminopropylidene)-5-methoxycyclohexa-1,5-diene-1-carboxylic acid
CID 156872365
Methyl 3,4-diimino-6-methylcyclohexa-1,5-diene-1-carboxylate
CID 155698761
4-Imino-5-methoxy-3-methylidenecyclohexa-1,5-diene-1-carboxylic acid
CID 169240949

Frequently Asked Questions

What is the IUPAC name of fluoro (3Z)-4-imino-3-(2-iminopropylidene)-5-methoxycyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of fluoro (3Z)-4-imino-3-(2-iminopropylidene)-5-methoxycyclohexa-1,5-diene-1-carboxylate (CID 156896221) is fluoro (3Z)-4-imino-3-(2-iminopropylidene)-5-methoxycyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for fluoro (3Z)-4-imino-3-(2-iminopropylidene)-5-methoxycyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for fluoro (3Z)-4-imino-3-(2-iminopropylidene)-5-methoxycyclohexa-1,5-diene-1-carboxylate is [H]/N=C1\C(OC)=CC(C(=O)OF)=C\C1=C\C(C)=N\[H].
What is the InChIKey of fluoro (3Z)-4-imino-3-(2-iminopropylidene)-5-methoxycyclohexa-1,5-diene-1-carboxylate?
The InChIKey is IDEALTGXWDXOHY-VRVJVBABSA-N. The full InChI is InChI=1S/C11H11FN2O3/c1-6(13)3-7-4-8(11(15)17-12)5-9(16-2)10(7)14/h3-5,13-14H,1-2H3/b7-3-,13-6+,14-10-.
What are the key properties of fluoro (3Z)-4-imino-3-(2-iminopropylidene)-5-methoxycyclohexa-1,5-diene-1-carboxylate?
fluoro (3Z)-4-imino-3-(2-iminopropylidene)-5-methoxycyclohexa-1,5-diene-1-carboxylate has a molecular weight of 238.22 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro (3Z)-4-imino-3-(2-iminopropylidene)-5-methoxycyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 156896221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).