(3Z)-4-imino-3-(2-iminopropylidene)-5-methoxycyclohexa-1,5-diene-1-carboxylic acid

C11H12N2O3 — CID 156872365

IUPAC(3Z)-4-imino-3-(2-iminopropylidene)-5-methoxycyclohexa-1,5-diene-1-carboxylic acid
SMILES[H]/N=C1\C(OC)=CC(C(=O)O)=C\C1=C\C(C)=N\[H]
InChIInChI=1S/C11H12N2O3/c1-6(12)3-7-4-8(11(14)15)5-9(16-2)10(7)13/h3-5,12-13H,1-2H3,(H,14,15)/b7-3-,12-6+,13-10-
InChIKeyLCNYIQAWLFGCST-COYTYCBRSA-N
MW220.23 g/mol
LogP1.53
Rot. Bonds3

About (3Z)-4-imino-3-(2-iminopropylidene)-5-methoxycyclohexa-1,5-diene-1-carboxylic acid

(3Z)-4-imino-3-(2-iminopropylidene)-5-methoxycyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 156872365) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is (3Z)-4-imino-3-(2-iminopropylidene)-5-methoxycyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name(3Z)-4-imino-3-(2-iminopropylidene)-5-methoxycyclohexa-1,5-diene-1-carboxylic acid
PubChem CID156872365
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name(3Z)-4-imino-3-(2-iminopropylidene)-5-methoxycyclohexa-1,5-diene-1-carboxylic acid
SMILES[H]/N=C1\C(OC)=CC(C(=O)O)=C\C1=C\C(C)=N\[H]
InChIInChI=1S/C11H12N2O3/c1-6(12)3-7-4-8(11(14)15)5-9(16-2)10(7)13/h3-5,12-13H,1-2H3,(H,14,15)/b7-3-,12-6+,13-10-
InChIKeyLCNYIQAWLFGCST-COYTYCBRSA-N
XLogP1.53
TPSA94.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (3Z)-4-imino-3-(2-iminopropylidene)-5-methoxycyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of (3Z)-4-imino-3-(2-iminopropylidene)-5-methoxycyclohexa-1,5-diene-1-carboxylic acid (CID 156872365) is (3Z)-4-imino-3-(2-iminopropylidene)-5-methoxycyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for (3Z)-4-imino-3-(2-iminopropylidene)-5-methoxycyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for (3Z)-4-imino-3-(2-iminopropylidene)-5-methoxycyclohexa-1,5-diene-1-carboxylic acid is [H]/N=C1\C(OC)=CC(C(=O)O)=C\C1=C\C(C)=N\[H].
What is the InChIKey of (3Z)-4-imino-3-(2-iminopropylidene)-5-methoxycyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is LCNYIQAWLFGCST-COYTYCBRSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-6(12)3-7-4-8(11(14)15)5-9(16-2)10(7)13/h3-5,12-13H,1-2H3,(H,14,15)/b7-3-,12-6+,13-10-.
What are the key properties of (3Z)-4-imino-3-(2-iminopropylidene)-5-methoxycyclohexa-1,5-diene-1-carboxylic acid?
(3Z)-4-imino-3-(2-iminopropylidene)-5-methoxycyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 220.23 g/mol, XLogP of 1.53, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-imino-3-(2-iminopropylidene)-5-methoxycyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 156872365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).