4-imino-5-methoxy-3-methylidenecyclohexa-1,5-diene-1-carboxylic acid

C9H9NO3 — CID 169240949

IUPAC4-imino-5-methoxy-3-methylidenecyclohexa-1,5-diene-1-carboxylic acid
SMILES[H]/N=C1\C(=C)C=C(C(=O)O)C=C1OC
InChIInChI=1S/C9H9NO3/c1-5-3-6(9(11)12)4-7(13-2)8(5)10/h3-4,10H,1H2,2H3,(H,11,12)/b10-8+
InChIKeyWEEWSJVOQSTVAO-CSKARUKUSA-N
MW179.17 g/mol
LogP1.12
Rot. Bonds2

About 4-imino-5-methoxy-3-methylidenecyclohexa-1,5-diene-1-carboxylic acid

4-imino-5-methoxy-3-methylidenecyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 169240949) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is 4-imino-5-methoxy-3-methylidenecyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-imino-5-methoxy-3-methylidenecyclohexa-1,5-diene-1-carboxylic acid
PubChem CID169240949
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Name4-imino-5-methoxy-3-methylidenecyclohexa-1,5-diene-1-carboxylic acid
SMILES[H]/N=C1\C(=C)C=C(C(=O)O)C=C1OC
InChIInChI=1S/C9H9NO3/c1-5-3-6(9(11)12)4-7(13-2)8(5)10/h3-4,10H,1H2,2H3,(H,11,12)/b10-8+
InChIKeyWEEWSJVOQSTVAO-CSKARUKUSA-N
XLogP1.12
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

fluoro (3Z)-4-imino-3-(2-iminopropylidene)-5-methoxycyclohexa-1,5-diene-1-carboxylate
CID 156896221
(E)-3-(3-imino-4,5-dimethoxy-2-methyl-6-oxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid
CID 134483854
3,4-Diimino-6-methylcyclohexa-1,5-diene-1-carboxylic acid
CID 155134900
(3Z)-4-imino-3-(2-iminopropylidene)-5-methoxycyclohexa-1,5-diene-1-carboxylic acid
CID 156872365
Lithium;(4-carboxy-6-methanidylidene-2-methoxycyclohexa-2,4-dien-1-ylidene)azanide;fluoroethane
CID 169240948

Frequently Asked Questions

What is the IUPAC name of 4-imino-5-methoxy-3-methylidenecyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 4-imino-5-methoxy-3-methylidenecyclohexa-1,5-diene-1-carboxylic acid (CID 169240949) is 4-imino-5-methoxy-3-methylidenecyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-imino-5-methoxy-3-methylidenecyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 4-imino-5-methoxy-3-methylidenecyclohexa-1,5-diene-1-carboxylic acid is [H]/N=C1\C(=C)C=C(C(=O)O)C=C1OC.
What is the InChIKey of 4-imino-5-methoxy-3-methylidenecyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is WEEWSJVOQSTVAO-CSKARUKUSA-N. The full InChI is InChI=1S/C9H9NO3/c1-5-3-6(9(11)12)4-7(13-2)8(5)10/h3-4,10H,1H2,2H3,(H,11,12)/b10-8+.
What are the key properties of 4-imino-5-methoxy-3-methylidenecyclohexa-1,5-diene-1-carboxylic acid?
4-imino-5-methoxy-3-methylidenecyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 179.17 g/mol, XLogP of 1.12, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imino-5-methoxy-3-methylidenecyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 169240949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).