propyl 3,4,5-trihydroxybenzenecarboximidate

C10H13NO4 — CID 142021980

IUPACpropyl 3,4,5-trihydroxybenzenecarboximidate
SMILES[H]/N=C(\OCCC)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C10H13NO4/c1-2-3-15-10(11)6-4-7(12)9(14)8(13)5-6/h4-5,11-14H,2-3H2,1H3/b11-10-
InChIKeyYMNVBRAJMPVDGK-KHPPLWFESA-N
MW211.22 g/mol
LogP1.56
Rot. Bonds3

About propyl 3,4,5-trihydroxybenzenecarboximidate

propyl 3,4,5-trihydroxybenzenecarboximidate (PubChem CID 142021980) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is propyl 3,4,5-trihydroxybenzenecarboximidate.

Molecular Properties

Compound Namepropyl 3,4,5-trihydroxybenzenecarboximidate
PubChem CID142021980
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Namepropyl 3,4,5-trihydroxybenzenecarboximidate
SMILES[H]/N=C(\OCCC)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C10H13NO4/c1-2-3-15-10(11)6-4-7(12)9(14)8(13)5-6/h4-5,11-14H,2-3H2,1H3/b11-10-
InChIKeyYMNVBRAJMPVDGK-KHPPLWFESA-N
XLogP1.56
TPSA93.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propyl 3,4,5-trihydroxybenzenecarboximidate?
The IUPAC name of propyl 3,4,5-trihydroxybenzenecarboximidate (CID 142021980) is propyl 3,4,5-trihydroxybenzenecarboximidate.
What is the SMILES notation for propyl 3,4,5-trihydroxybenzenecarboximidate?
The canonical SMILES for propyl 3,4,5-trihydroxybenzenecarboximidate is [H]/N=C(\OCCC)c1cc(O)c(O)c(O)c1.
What is the InChIKey of propyl 3,4,5-trihydroxybenzenecarboximidate?
The InChIKey is YMNVBRAJMPVDGK-KHPPLWFESA-N. The full InChI is InChI=1S/C10H13NO4/c1-2-3-15-10(11)6-4-7(12)9(14)8(13)5-6/h4-5,11-14H,2-3H2,1H3/b11-10-.
What are the key properties of propyl 3,4,5-trihydroxybenzenecarboximidate?
propyl 3,4,5-trihydroxybenzenecarboximidate has a molecular weight of 211.22 g/mol, XLogP of 1.56, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3,4,5-trihydroxybenzenecarboximidate is sourced from PubChem (CID 142021980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).