3-[(3,5-dihydroxyphenyl)-methylcarbamoyl]-2,5-dihydroxybenzoic acid

C15H13NO7 — CID 175330861

IUPAC3-[(3,5-dihydroxyphenyl)-methylcarbamoyl]-2,5-dihydroxybenzoic acid
SMILESCN(C(=O)c1cc(O)cc(C(=O)O)c1O)c1cc(O)cc(O)c1
InChIInChI=1S/C15H13NO7/c1-16(7-2-8(17)4-9(18)3-7)14(21)11-5-10(19)6-12(13(11)20)15(22)23/h2-6,17-20H,1H3,(H,22,23)
InChIKeySHWRTTFKNHUXNB-UHFFFAOYSA-N
MW319.27 g/mol
LogP1.48
Rot. Bonds3

About 3-[(3,5-dihydroxyphenyl)-methylcarbamoyl]-2,5-dihydroxybenzoic acid

3-[(3,5-dihydroxyphenyl)-methylcarbamoyl]-2,5-dihydroxybenzoic acid (PubChem CID 175330861) has the molecular formula C15H13NO7 and a molecular weight of 319.27 g/mol. Its IUPAC name is 3-[(3,5-dihydroxyphenyl)-methylcarbamoyl]-2,5-dihydroxybenzoic acid.

Molecular Properties

Compound Name3-[(3,5-dihydroxyphenyl)-methylcarbamoyl]-2,5-dihydroxybenzoic acid
PubChem CID175330861
Molecular FormulaC15H13NO7
Molecular Weight319.27 g/mol
Exact Mass319.07
IUPAC Name3-[(3,5-dihydroxyphenyl)-methylcarbamoyl]-2,5-dihydroxybenzoic acid
SMILESCN(C(=O)c1cc(O)cc(C(=O)O)c1O)c1cc(O)cc(O)c1
InChIInChI=1S/C15H13NO7/c1-16(7-2-8(17)4-9(18)3-7)14(21)11-5-10(19)6-12(13(11)20)15(22)23/h2-6,17-20H,1H3,(H,22,23)
InChIKeySHWRTTFKNHUXNB-UHFFFAOYSA-N
XLogP1.48
TPSA138.53 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 51.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dihydroxyphenyl)-methylcarbamoyl]-2,5-dihydroxybenzoic acid?
The IUPAC name of 3-[(3,5-dihydroxyphenyl)-methylcarbamoyl]-2,5-dihydroxybenzoic acid (CID 175330861) is 3-[(3,5-dihydroxyphenyl)-methylcarbamoyl]-2,5-dihydroxybenzoic acid.
What is the SMILES notation for 3-[(3,5-dihydroxyphenyl)-methylcarbamoyl]-2,5-dihydroxybenzoic acid?
The canonical SMILES for 3-[(3,5-dihydroxyphenyl)-methylcarbamoyl]-2,5-dihydroxybenzoic acid is CN(C(=O)c1cc(O)cc(C(=O)O)c1O)c1cc(O)cc(O)c1.
What is the InChIKey of 3-[(3,5-dihydroxyphenyl)-methylcarbamoyl]-2,5-dihydroxybenzoic acid?
The InChIKey is SHWRTTFKNHUXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO7/c1-16(7-2-8(17)4-9(18)3-7)14(21)11-5-10(19)6-12(13(11)20)15(22)23/h2-6,17-20H,1H3,(H,22,23).
What are the key properties of 3-[(3,5-dihydroxyphenyl)-methylcarbamoyl]-2,5-dihydroxybenzoic acid?
3-[(3,5-dihydroxyphenyl)-methylcarbamoyl]-2,5-dihydroxybenzoic acid has a molecular weight of 319.27 g/mol, XLogP of 1.48, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dihydroxyphenyl)-methylcarbamoyl]-2,5-dihydroxybenzoic acid is sourced from PubChem (CID 175330861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).