2-(3,4-dihydroxy-5-nitrophenyl)-N-(pyridin-3-ylmethyl)acetamide

C14H13N3O5 — CID 59594883

IUPAC2-(3,4-dihydroxy-5-nitrophenyl)-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C(Cc1cc(O)c(O)c([N+](=O)[O-])c1)NCc1cccnc1
InChIInChI=1S/C14H13N3O5/c18-12-5-10(4-11(14(12)20)17(21)22)6-13(19)16-8-9-2-1-3-15-7-9/h1-5,7,18,20H,6,8H2,(H,16,19)
InChIKeyUXUACSKWBNZLMF-UHFFFAOYSA-N
MW303.27 g/mol
LogP1.26
Rot. Bonds5

About 2-(3,4-dihydroxy-5-nitrophenyl)-N-(pyridin-3-ylmethyl)acetamide

2-(3,4-dihydroxy-5-nitrophenyl)-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 59594883) has the molecular formula C14H13N3O5 and a molecular weight of 303.27 g/mol. Its IUPAC name is 2-(3,4-dihydroxy-5-nitrophenyl)-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(3,4-dihydroxy-5-nitrophenyl)-N-(pyridin-3-ylmethyl)acetamide
PubChem CID59594883
Molecular FormulaC14H13N3O5
Molecular Weight303.27 g/mol
Exact Mass303.09
IUPAC Name2-(3,4-dihydroxy-5-nitrophenyl)-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C(Cc1cc(O)c(O)c([N+](=O)[O-])c1)NCc1cccnc1
InChIInChI=1S/C14H13N3O5/c18-12-5-10(4-11(14(12)20)17(21)22)6-13(19)16-8-9-2-1-3-15-7-9/h1-5,7,18,20H,6,8H2,(H,16,19)
InChIKeyUXUACSKWBNZLMF-UHFFFAOYSA-N
XLogP1.26
TPSA125.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 51.26
H-Bond Donors ≤ 53
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 691924
N-(pyridin-3-ylmethyl)carbamate
CID 19082872
N-benzyl-3,4-dihydroxy-5-nitrobenzamide
CID 18990399
2-(5-bromo-3-pyridinyl)-N-(pyridin-3-ylmethyl)acetamide
CID 142612479
2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 47350006
N-methyl-3-nitro-4-(pyridin-3-ylmethylamino)benzamide
CID 78969725
2-(4-phenylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 801778
3-[4-(3,5-dinitrophenoxy)phenyl]-N-(pyridin-3-ylmethyl)propanamide
CID 3675333
(E)-3-(2-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 890933
5-fluoro-2-nitro-N-(2-pyridin-3-ylethyl)benzamide
CID 60913756
N-(pyridin-3-ylmethyl)-2-(2H-tetrazol-5-yl)acetamide
CID 110496431
N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 34360937

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxy-5-nitrophenyl)-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-(3,4-dihydroxy-5-nitrophenyl)-N-(pyridin-3-ylmethyl)acetamide (CID 59594883) is 2-(3,4-dihydroxy-5-nitrophenyl)-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-(3,4-dihydroxy-5-nitrophenyl)-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-(3,4-dihydroxy-5-nitrophenyl)-N-(pyridin-3-ylmethyl)acetamide is O=C(Cc1cc(O)c(O)c([N+](=O)[O-])c1)NCc1cccnc1.
What is the InChIKey of 2-(3,4-dihydroxy-5-nitrophenyl)-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is UXUACSKWBNZLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O5/c18-12-5-10(4-11(14(12)20)17(21)22)6-13(19)16-8-9-2-1-3-15-7-9/h1-5,7,18,20H,6,8H2,(H,16,19).
What are the key properties of 2-(3,4-dihydroxy-5-nitrophenyl)-N-(pyridin-3-ylmethyl)acetamide?
2-(3,4-dihydroxy-5-nitrophenyl)-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 303.27 g/mol, XLogP of 1.26, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxy-5-nitrophenyl)-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 59594883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).