N-[2-(3,4-dihydroxyphenyl)ethyl]-N'-(3-nitrophenyl)oxamide

C16H15N3O6 — CID 52942022

IUPACN-[2-(3,4-dihydroxyphenyl)ethyl]-N'-(3-nitrophenyl)oxamide
SMILESO=C(NCCc1ccc(O)c(O)c1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O6/c20-13-5-4-10(8-14(13)21)6-7-17-15(22)16(23)18-11-2-1-3-12(9-11)19(24)25/h1-5,8-9,20-21H,6-7H2,(H,17,22)(H,18,23)
InChIKeyGJUYPXRPOBGIPE-UHFFFAOYSA-N
MW345.31 g/mol
LogP1.30
Rot. Bonds5

About N-[2-(3,4-dihydroxyphenyl)ethyl]-N'-(3-nitrophenyl)oxamide

N-[2-(3,4-dihydroxyphenyl)ethyl]-N'-(3-nitrophenyl)oxamide (PubChem CID 52942022) has the molecular formula C16H15N3O6 and a molecular weight of 345.31 g/mol. Its IUPAC name is N-[2-(3,4-dihydroxyphenyl)ethyl]-N'-(3-nitrophenyl)oxamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydroxyphenyl)ethyl]-N'-(3-nitrophenyl)oxamide
PubChem CID52942022
Molecular FormulaC16H15N3O6
Molecular Weight345.31 g/mol
Exact Mass345.10
IUPAC NameN-[2-(3,4-dihydroxyphenyl)ethyl]-N'-(3-nitrophenyl)oxamide
SMILESO=C(NCCc1ccc(O)c(O)c1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O6/c20-13-5-4-10(8-14(13)21)6-7-17-15(22)16(23)18-11-2-1-3-12(9-11)19(24)25/h1-5,8-9,20-21H,6-7H2,(H,17,22)(H,18,23)
InChIKeyGJUYPXRPOBGIPE-UHFFFAOYSA-N
XLogP1.30
TPSA141.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 N-[2-(3,4-dihydroxyphenyl)ethyl]-N'-(3-nitrophenyl)oxamide?
The IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-N'-(3-nitrophenyl)oxamide (CID 52942022) is N-[2-(3,4-dihydroxyphenyl)ethyl]-N'-(3-nitrophenyl)oxamide.
What is the SMILES notation for N-[2-(3,4-dihydroxyphenyl)ethyl]-N'-(3-nitrophenyl)oxamide?
The canonical SMILES for N-[2-(3,4-dihydroxyphenyl)ethyl]-N'-(3-nitrophenyl)oxamide is O=C(NCCc1ccc(O)c(O)c1)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(3,4-dihydroxyphenyl)ethyl]-N'-(3-nitrophenyl)oxamide?
The InChIKey is GJUYPXRPOBGIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O6/c20-13-5-4-10(8-14(13)21)6-7-17-15(22)16(23)18-11-2-1-3-12(9-11)19(24)25/h1-5,8-9,20-21H,6-7H2,(H,17,22)(H,18,23).
What are the key properties of N-[2-(3,4-dihydroxyphenyl)ethyl]-N'-(3-nitrophenyl)oxamide?
N-[2-(3,4-dihydroxyphenyl)ethyl]-N'-(3-nitrophenyl)oxamide has a molecular weight of 345.31 g/mol, XLogP of 1.30, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydroxyphenyl)ethyl]-N'-(3-nitrophenyl)oxamide is sourced from PubChem (CID 52942022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).