carbamoyl 3,4,5-trihydroxybenzoate

C8H7NO6 — CID 175186560

IUPACcarbamoyl 3,4,5-trihydroxybenzoate
SMILESNC(=O)OC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C8H7NO6/c9-8(14)15-7(13)3-1-4(10)6(12)5(11)2-3/h1-2,10-12H,(H2,9,14)
InChIKeyXVIGLZMOPUELFK-UHFFFAOYSA-N
MW213.15 g/mol
LogP0.04
Rot. Bonds1

About carbamoyl 3,4,5-trihydroxybenzoate

carbamoyl 3,4,5-trihydroxybenzoate (PubChem CID 175186560) has the molecular formula C8H7NO6 and a molecular weight of 213.15 g/mol. Its IUPAC name is carbamoyl 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Namecarbamoyl 3,4,5-trihydroxybenzoate
PubChem CID175186560
Molecular FormulaC8H7NO6
Molecular Weight213.15 g/mol
Exact Mass213.03
IUPAC Namecarbamoyl 3,4,5-trihydroxybenzoate
SMILESNC(=O)OC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C8H7NO6/c9-8(14)15-7(13)3-1-4(10)6(12)5(11)2-3/h1-2,10-12H,(H2,9,14)
InChIKeyXVIGLZMOPUELFK-UHFFFAOYSA-N
XLogP0.04
TPSA130.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.15
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(3,4,5-trihydroxybenzoyl)oxythallium
CID 172548322
6-(3,4,5-trihydroxybenzoyl)oxyhexyl 3,4,5-trihydroxybenzoate
CID 22895394
propyl 3,4,5-trihydroxybenzoate
CID 4947
pentanoyl 3,4,5-trihydroxybenzoate
CID 174449585
sodium;hydride;propyl 3,4,5-trihydroxybenzoate
CID 173298616
[(2S,3R)-2,3,4-tris[(3,4,5-trihydroxybenzoyl)oxy]butyl] 3,4,5-trihydroxybenzoate
CID 91468933
[(2R)-3-hydroxy-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]-3-[(3,4,5-trihydroxybenzoyl)oxymethyl]butyl] 3,4,5-trihydroxybenzoate
CID 56590393
3-hydroxybutyl 3,4,5-trihydroxybenzoate
CID 164521131
benzyl 3,4,5-trihydroxybenzoate
CID 16656514
3,4,5-trihydroxybenzoic acid
CID 370
[6-(3,4,5-trihydroxybenzoyl)oxynaphthalen-2-yl] 3,4,5-trihydroxybenzoate
CID 25157655
[2-(formyloxymethyl)-2-methyl-3-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate;5-methylbenzene-1,2,3-triol
CID 166464395

Frequently Asked Questions

What is the IUPAC name of carbamoyl 3,4,5-trihydroxybenzoate?
The IUPAC name of carbamoyl 3,4,5-trihydroxybenzoate (CID 175186560) is carbamoyl 3,4,5-trihydroxybenzoate.
What is the SMILES notation for carbamoyl 3,4,5-trihydroxybenzoate?
The canonical SMILES for carbamoyl 3,4,5-trihydroxybenzoate is NC(=O)OC(=O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of carbamoyl 3,4,5-trihydroxybenzoate?
The InChIKey is XVIGLZMOPUELFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO6/c9-8(14)15-7(13)3-1-4(10)6(12)5(11)2-3/h1-2,10-12H,(H2,9,14).
What are the key properties of carbamoyl 3,4,5-trihydroxybenzoate?
carbamoyl 3,4,5-trihydroxybenzoate has a molecular weight of 213.15 g/mol, XLogP of 0.04, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 175186560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).