2-hydroxy-2-(6-iminocyclohexa-2,4-dien-1-yl)acetic acid

C8H9NO3 — CID 154344498

IUPAC2-hydroxy-2-(6-iminocyclohexa-2,4-dien-1-yl)acetic acid
SMILES[H]/N=C1\C=CC=CC1C(O)C(=O)O
InChIInChI=1S/C8H9NO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-5,7,9-10H,(H,11,12)/b9-6+
InChIKeyRURFJRBROFIHNN-RMKNXTFCSA-N
MW167.16 g/mol
LogP0.19
Rot. Bonds2

About 2-hydroxy-2-(6-iminocyclohexa-2,4-dien-1-yl)acetic acid

2-hydroxy-2-(6-iminocyclohexa-2,4-dien-1-yl)acetic acid (PubChem CID 154344498) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 2-hydroxy-2-(6-iminocyclohexa-2,4-dien-1-yl)acetic acid.

Molecular Properties

Compound Name2-hydroxy-2-(6-iminocyclohexa-2,4-dien-1-yl)acetic acid
PubChem CID154344498
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name2-hydroxy-2-(6-iminocyclohexa-2,4-dien-1-yl)acetic acid
SMILES[H]/N=C1\C=CC=CC1C(O)C(=O)O
InChIInChI=1S/C8H9NO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-5,7,9-10H,(H,11,12)/b9-6+
InChIKeyRURFJRBROFIHNN-RMKNXTFCSA-N
XLogP0.19
TPSA81.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[fluoro(phenyl)methyl]cyclohexa-2,4-dien-1-imine
CID 151273626
6-(6-iminocyclohexa-2,4-dien-1-yl)oxycyclohexa-2,4-dien-1-imine
CID 141112183
(6R)-6-[(S)-amino(hydroxy)methyl]cyclohexa-2,4-dien-1-one
CID 124639297
4-[amino-(6-iminocyclohexa-2,4-dien-1-yl)methyl]-3-bromo-N-cyclohexyl-N-methylbenzamide
CID 67903241
6-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-imine
CID 141049801
2-amino-2-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]acetic acid;hydrate
CID 175303338
6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid
CID 87282734
6-imino-1-sulfanylcyclohexa-2,4-diene-1-carboxylic acid
CID 91385088
6-oxocyclohexa-2,4-diene-1-carboxylic acid
CID 53400811
3-imino-2-[(6E)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]cyclohexa-2,4-dien-1-yl]oxypropanoic acid
CID 139662456
6-(1-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-one
CID 140982379
alumane;carboxy(trihydroxy)phosphanium
CID 174760708

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(6-iminocyclohexa-2,4-dien-1-yl)acetic acid?
The IUPAC name of 2-hydroxy-2-(6-iminocyclohexa-2,4-dien-1-yl)acetic acid (CID 154344498) is 2-hydroxy-2-(6-iminocyclohexa-2,4-dien-1-yl)acetic acid.
What is the SMILES notation for 2-hydroxy-2-(6-iminocyclohexa-2,4-dien-1-yl)acetic acid?
The canonical SMILES for 2-hydroxy-2-(6-iminocyclohexa-2,4-dien-1-yl)acetic acid is [H]/N=C1\C=CC=CC1C(O)C(=O)O.
What is the InChIKey of 2-hydroxy-2-(6-iminocyclohexa-2,4-dien-1-yl)acetic acid?
The InChIKey is RURFJRBROFIHNN-RMKNXTFCSA-N. The full InChI is InChI=1S/C8H9NO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-5,7,9-10H,(H,11,12)/b9-6+.
What are the key properties of 2-hydroxy-2-(6-iminocyclohexa-2,4-dien-1-yl)acetic acid?
2-hydroxy-2-(6-iminocyclohexa-2,4-dien-1-yl)acetic acid has a molecular weight of 167.16 g/mol, XLogP of 0.19, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(6-iminocyclohexa-2,4-dien-1-yl)acetic acid is sourced from PubChem (CID 154344498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).