2-amino-1-[5-(hydrazinylmethyl)-2,3,4-trihydroxyphenyl]-3-hydroxypropan-1-one

C10H15N3O5 — CID 23615580

IUPAC2-amino-1-[5-(hydrazinylmethyl)-2,3,4-trihydroxyphenyl]-3-hydroxypropan-1-one
SMILESNNCc1cc(C(=O)C(N)CO)c(O)c(O)c1O
InChIInChI=1S/C10H15N3O5/c11-6(3-14)8(16)5-1-4(2-13-12)7(15)10(18)9(5)17/h1,6,13-15,17-18H,2-3,11-12H2
InChIKeyPSQLWHRWOVEBNO-UHFFFAOYSA-N
MW257.25 g/mol
LogP-1.73
Rot. Bonds5

About 2-amino-1-[5-(hydrazinylmethyl)-2,3,4-trihydroxyphenyl]-3-hydroxypropan-1-one

2-amino-1-[5-(hydrazinylmethyl)-2,3,4-trihydroxyphenyl]-3-hydroxypropan-1-one (PubChem CID 23615580) has the molecular formula C10H15N3O5 and a molecular weight of 257.25 g/mol. Its IUPAC name is 2-amino-1-[5-(hydrazinylmethyl)-2,3,4-trihydroxyphenyl]-3-hydroxypropan-1-one.

Molecular Properties

Compound Name2-amino-1-[5-(hydrazinylmethyl)-2,3,4-trihydroxyphenyl]-3-hydroxypropan-1-one
PubChem CID23615580
Molecular FormulaC10H15N3O5
Molecular Weight257.25 g/mol
Exact Mass257.10
IUPAC Name2-amino-1-[5-(hydrazinylmethyl)-2,3,4-trihydroxyphenyl]-3-hydroxypropan-1-one
SMILESNNCc1cc(C(=O)C(N)CO)c(O)c(O)c1O
InChIInChI=1S/C10H15N3O5/c11-6(3-14)8(16)5-1-4(2-13-12)7(15)10(18)9(5)17/h1,6,13-15,17-18H,2-3,11-12H2
InChIKeyPSQLWHRWOVEBNO-UHFFFAOYSA-N
XLogP-1.73
TPSA162.06 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500257.25
LogP ≤ 5-1.73
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[5-(hydrazinylmethyl)-2,3,4-trihydroxyphenyl]-3-hydroxypropan-1-one?
The IUPAC name of 2-amino-1-[5-(hydrazinylmethyl)-2,3,4-trihydroxyphenyl]-3-hydroxypropan-1-one (CID 23615580) is 2-amino-1-[5-(hydrazinylmethyl)-2,3,4-trihydroxyphenyl]-3-hydroxypropan-1-one.
What is the SMILES notation for 2-amino-1-[5-(hydrazinylmethyl)-2,3,4-trihydroxyphenyl]-3-hydroxypropan-1-one?
The canonical SMILES for 2-amino-1-[5-(hydrazinylmethyl)-2,3,4-trihydroxyphenyl]-3-hydroxypropan-1-one is NNCc1cc(C(=O)C(N)CO)c(O)c(O)c1O.
What is the InChIKey of 2-amino-1-[5-(hydrazinylmethyl)-2,3,4-trihydroxyphenyl]-3-hydroxypropan-1-one?
The InChIKey is PSQLWHRWOVEBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O5/c11-6(3-14)8(16)5-1-4(2-13-12)7(15)10(18)9(5)17/h1,6,13-15,17-18H,2-3,11-12H2.
What are the key properties of 2-amino-1-[5-(hydrazinylmethyl)-2,3,4-trihydroxyphenyl]-3-hydroxypropan-1-one?
2-amino-1-[5-(hydrazinylmethyl)-2,3,4-trihydroxyphenyl]-3-hydroxypropan-1-one has a molecular weight of 257.25 g/mol, XLogP of -1.73, 5 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[5-(hydrazinylmethyl)-2,3,4-trihydroxyphenyl]-3-hydroxypropan-1-one is sourced from PubChem (CID 23615580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).