2-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]pentanedioic acid

C12H15NO6 — CID 135798260

IUPAC2-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]pentanedioic acid
SMILESO=C(O)CCC(/N=C/C1=C(O)CCCC1=O)C(=O)O
InChIInChI=1S/C12H15NO6/c14-9-2-1-3-10(15)7(9)6-13-8(12(18)19)4-5-11(16)17/h6,8,14H,1-5H2,(H,16,17)(H,18,19)/b13-6+
InChIKeyXHUPNEMFYDZGPD-AWNIVKPZSA-N
MW269.25 g/mol
LogP0.94
Rot. Bonds6

About 2-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]pentanedioic acid

2-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]pentanedioic acid (PubChem CID 135798260) has the molecular formula C12H15NO6 and a molecular weight of 269.25 g/mol. Its IUPAC name is 2-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]pentanedioic acid.

Molecular Properties

Compound Name2-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]pentanedioic acid
PubChem CID135798260
Molecular FormulaC12H15NO6
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Name2-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]pentanedioic acid
SMILESO=C(O)CCC(/N=C/C1=C(O)CCCC1=O)C(=O)O
InChIInChI=1S/C12H15NO6/c14-9-2-1-3-10(15)7(9)6-13-8(12(18)19)4-5-11(16)17/h6,8,14H,1-5H2,(H,16,17)(H,18,19)/b13-6+
InChIKeyXHUPNEMFYDZGPD-AWNIVKPZSA-N
XLogP0.94
TPSA124.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]-2-phenylacetic acid
CID 135910914
(2R)-5-amino-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-5-oxopentanoic acid
CID 136897369
(2R)-2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]pentanedioic acid
CID 135931820
2-hydroxy-6-oxocyclohexene-1-carbothialdehyde
CID 135997825
(2S)-3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]propanoic acid
CID 136707678
(2-hydroxy-6-oxocyclohexen-1-yl)methylidenethiourea
CID 135406836
2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one
CID 169322882
2-[(2-fluorophenyl)iminomethyl]-3-hydroxycyclohex-2-en-1-one
CID 135427608
2-[[(Z)-3-phenylprop-2-enylidene]amino]pentanedioic acid
CID 122707294
(2S)-2-(methyldiazenyl)pentanedioic acid
CID 141487239
3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]cyclohex-2-en-1-one
CID 135432631
2-(2,7-dioxoazepan-1-yl)pentanedioic acid
CID 60829501

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]pentanedioic acid?
The IUPAC name of 2-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]pentanedioic acid (CID 135798260) is 2-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]pentanedioic acid.
What is the SMILES notation for 2-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]pentanedioic acid?
The canonical SMILES for 2-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]pentanedioic acid is O=C(O)CCC(/N=C/C1=C(O)CCCC1=O)C(=O)O.
What is the InChIKey of 2-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]pentanedioic acid?
The InChIKey is XHUPNEMFYDZGPD-AWNIVKPZSA-N. The full InChI is InChI=1S/C12H15NO6/c14-9-2-1-3-10(15)7(9)6-13-8(12(18)19)4-5-11(16)17/h6,8,14H,1-5H2,(H,16,17)(H,18,19)/b13-6+.
What are the key properties of 2-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]pentanedioic acid?
2-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]pentanedioic acid has a molecular weight of 269.25 g/mol, XLogP of 0.94, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]pentanedioic acid is sourced from PubChem (CID 135798260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).