2-carboxy-3,5-dihydroxyphenolate;pyridin-1-ium-4-carboxamide

C13H12N2O6 — CID 139198075

IUPAC2-carboxy-3,5-dihydroxyphenolate;pyridin-1-ium-4-carboxamide
SMILESNC(=O)c1cc[nH+]cc1.O=C(O)c1c([O-])cc(O)cc1O
InChIInChI=1S/C7H6O5.C6H6N2O/c8-3-1-4(9)6(7(11)12)5(10)2-3;7-6(9)5-1-3-8-4-2-5/h1-2,8-10H,(H,11,12);1-4H,(H2,7,9)
InChIKeyOFZAGNNIABVSSK-UHFFFAOYSA-N
MW292.25 g/mol
LogP-0.53
Rot. Bonds2

About 2-carboxy-3,5-dihydroxyphenolate;pyridin-1-ium-4-carboxamide

2-carboxy-3,5-dihydroxyphenolate;pyridin-1-ium-4-carboxamide (PubChem CID 139198075) has the molecular formula C13H12N2O6 and a molecular weight of 292.25 g/mol. Its IUPAC name is 2-carboxy-3,5-dihydroxyphenolate;pyridin-1-ium-4-carboxamide.

Molecular Properties

Compound Name2-carboxy-3,5-dihydroxyphenolate;pyridin-1-ium-4-carboxamide
PubChem CID139198075
Molecular FormulaC13H12N2O6
Molecular Weight292.25 g/mol
Exact Mass292.07
IUPAC Name2-carboxy-3,5-dihydroxyphenolate;pyridin-1-ium-4-carboxamide
SMILESNC(=O)c1cc[nH+]cc1.O=C(O)c1c([O-])cc(O)cc1O
InChIInChI=1S/C7H6O5.C6H6N2O/c8-3-1-4(9)6(7(11)12)5(10)2-3;7-6(9)5-1-3-8-4-2-5/h1-2,8-10H,(H,11,12);1-4H,(H2,7,9)
InChIKeyOFZAGNNIABVSSK-UHFFFAOYSA-N
XLogP-0.53
TPSA158.05 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 5-0.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-carboxypyridine-3-carboxylate;pyridin-1-ium-4-carboxamide
CID 139144662
2-carboxy-3-hydroxyphenolate
CID 54676638
bis(2-carboxy-3-hydroxyphenolate);iron(2+)
CID 160551769
CID 54715072
CID 54715072
2-(carboxymethyl)-4,6-dihydroxybenzoic acid
CID 24972403
1-[8-(4-carbamoylpyridin-1-ium-1-yl)octyl]pyridin-1-ium-4-carboxamide
CID 101399160
2-(3,4-dihydroxybenzoyl)-4,6-dihydroxybenzoic acid
CID 101344973
benzamide;hydron
CID 68819060
CID 67738089
CID 67738089
dipotassium;benzamide;carbonate
CID 159256468
benzamide;trifluoroborane
CID 158302663
calcium bis(4-carboxy-2-hydroxyphenolate)
CID 68865132

Frequently Asked Questions

What is the IUPAC name of 2-carboxy-3,5-dihydroxyphenolate;pyridin-1-ium-4-carboxamide?
The IUPAC name of 2-carboxy-3,5-dihydroxyphenolate;pyridin-1-ium-4-carboxamide (CID 139198075) is 2-carboxy-3,5-dihydroxyphenolate;pyridin-1-ium-4-carboxamide.
What is the SMILES notation for 2-carboxy-3,5-dihydroxyphenolate;pyridin-1-ium-4-carboxamide?
The canonical SMILES for 2-carboxy-3,5-dihydroxyphenolate;pyridin-1-ium-4-carboxamide is NC(=O)c1cc[nH+]cc1.O=C(O)c1c([O-])cc(O)cc1O.
What is the InChIKey of 2-carboxy-3,5-dihydroxyphenolate;pyridin-1-ium-4-carboxamide?
The InChIKey is OFZAGNNIABVSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O5.C6H6N2O/c8-3-1-4(9)6(7(11)12)5(10)2-3;7-6(9)5-1-3-8-4-2-5/h1-2,8-10H,(H,11,12);1-4H,(H2,7,9).
What are the key properties of 2-carboxy-3,5-dihydroxyphenolate;pyridin-1-ium-4-carboxamide?
2-carboxy-3,5-dihydroxyphenolate;pyridin-1-ium-4-carboxamide has a molecular weight of 292.25 g/mol, XLogP of -0.53, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-3,5-dihydroxyphenolate;pyridin-1-ium-4-carboxamide is sourced from PubChem (CID 139198075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).