2-carboxy-5-[1-[(3R,5R)-5-methyl-2,4-dioxooxolan-3-yl]ethenylamino]phenolate

C14H12NO6- — CID 54706474

IUPAC2-carboxy-5-[1-[(3R,5R)-5-methyl-2,4-dioxooxolan-3-yl]ethenylamino]phenolate
SMILESC=C(Nc1ccc(C(=O)O)c([O-])c1)[C@H]1C(=O)O[C@H](C)C1=O
InChIInChI=1S/C14H13NO6/c1-6(11-12(17)7(2)21-14(11)20)15-8-3-4-9(13(18)19)10(16)5-8/h3-5,7,11,15-16H,1H2,2H3,(H,18,19)/p-1/t7-,11-/m1/s1
InChIKeyHUBRZFXDQPNYLG-RDDDGLTNSA-M
MW290.25 g/mol
LogP0.51
Rot. Bonds4

About 2-carboxy-5-[1-[(3R,5R)-5-methyl-2,4-dioxooxolan-3-yl]ethenylamino]phenolate

2-carboxy-5-[1-[(3R,5R)-5-methyl-2,4-dioxooxolan-3-yl]ethenylamino]phenolate (PubChem CID 54706474) has the molecular formula C14H12NO6- and a molecular weight of 290.25 g/mol. Its IUPAC name is 2-carboxy-5-[1-[(3R,5R)-5-methyl-2,4-dioxooxolan-3-yl]ethenylamino]phenolate.

Molecular Properties

Compound Name2-carboxy-5-[1-[(3R,5R)-5-methyl-2,4-dioxooxolan-3-yl]ethenylamino]phenolate
PubChem CID54706474
Molecular FormulaC14H12NO6-
Molecular Weight290.25 g/mol
Exact Mass290.07
IUPAC Name2-carboxy-5-[1-[(3R,5R)-5-methyl-2,4-dioxooxolan-3-yl]ethenylamino]phenolate
SMILESC=C(Nc1ccc(C(=O)O)c([O-])c1)[C@H]1C(=O)O[C@H](C)C1=O
InChIInChI=1S/C14H13NO6/c1-6(11-12(17)7(2)21-14(11)20)15-8-3-4-9(13(18)19)10(16)5-8/h3-5,7,11,15-16H,1H2,2H3,(H,18,19)/p-1/t7-,11-/m1/s1
InChIKeyHUBRZFXDQPNYLG-RDDDGLTNSA-M
XLogP0.51
TPSA115.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-carboxy-5-[1-[(3R,5S)-5-methyl-2,4-dioxooxolan-3-yl]ethenylamino]phenolate
CID 54706473
bis(5-acetamido-2-carboxyphenolate);lead(2+)
CID 88836547
calcium bis(5-benzamido-2-carboxyphenolate)
CID 54676902
6-[(4-carboxy-3-oxidophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 54704486
5-[(4-acetyloxybenzoyl)amino]-2-carboxyphenolate
CID 54711888
2-carboxy-5-methylphenolate
CID 54675829
2-carboxy-5-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]phenolate
CID 54712594
2-chloro-4-(2-methylprop-2-enoylamino)benzoic acid
CID 20793404
2-chloro-4-[(2,6-dimethylmorpholine-4-carbonyl)amino]benzoic acid
CID 61398630
5-[(4-tert-butylphenyl)sulfonylamino]-2-carboxyphenolate
CID 54725188
2-carboxy-5-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenolate
CID 54691364
4-[(2-carboxy-6-nitrobenzoyl)amino]-2-oxidobenzoate
CID 54707581

Frequently Asked Questions

What is the IUPAC name of 2-carboxy-5-[1-[(3R,5R)-5-methyl-2,4-dioxooxolan-3-yl]ethenylamino]phenolate?
The IUPAC name of 2-carboxy-5-[1-[(3R,5R)-5-methyl-2,4-dioxooxolan-3-yl]ethenylamino]phenolate (CID 54706474) is 2-carboxy-5-[1-[(3R,5R)-5-methyl-2,4-dioxooxolan-3-yl]ethenylamino]phenolate.
What is the SMILES notation for 2-carboxy-5-[1-[(3R,5R)-5-methyl-2,4-dioxooxolan-3-yl]ethenylamino]phenolate?
The canonical SMILES for 2-carboxy-5-[1-[(3R,5R)-5-methyl-2,4-dioxooxolan-3-yl]ethenylamino]phenolate is C=C(Nc1ccc(C(=O)O)c([O-])c1)[C@H]1C(=O)O[C@H](C)C1=O.
What is the InChIKey of 2-carboxy-5-[1-[(3R,5R)-5-methyl-2,4-dioxooxolan-3-yl]ethenylamino]phenolate?
The InChIKey is HUBRZFXDQPNYLG-RDDDGLTNSA-M. The full InChI is InChI=1S/C14H13NO6/c1-6(11-12(17)7(2)21-14(11)20)15-8-3-4-9(13(18)19)10(16)5-8/h3-5,7,11,15-16H,1H2,2H3,(H,18,19)/p-1/t7-,11-/m1/s1.
What are the key properties of 2-carboxy-5-[1-[(3R,5R)-5-methyl-2,4-dioxooxolan-3-yl]ethenylamino]phenolate?
2-carboxy-5-[1-[(3R,5R)-5-methyl-2,4-dioxooxolan-3-yl]ethenylamino]phenolate has a molecular weight of 290.25 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-5-[1-[(3R,5R)-5-methyl-2,4-dioxooxolan-3-yl]ethenylamino]phenolate is sourced from PubChem (CID 54706474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).