3,4-dihydroxy-4-(6-nitro-3-pyridinyl)butanamide

C9H11N3O5 — CID 171899162

IUPAC3,4-dihydroxy-4-(6-nitro-3-pyridinyl)butanamide
SMILESNC(=O)CC(O)C(O)c1ccc([N+](=O)[O-])nc1
InChIInChI=1S/C9H11N3O5/c10-7(14)3-6(13)9(15)5-1-2-8(11-4-5)12(16)17/h1-2,4,6,9,13,15H,3H2,(H2,10,14)
InChIKeyKNFVZCOMQYIUMA-UHFFFAOYSA-N
MW241.20 g/mol
LogP-0.74
Rot. Bonds5

About 3,4-dihydroxy-4-(6-nitro-3-pyridinyl)butanamide

3,4-dihydroxy-4-(6-nitro-3-pyridinyl)butanamide (PubChem CID 171899162) has the molecular formula C9H11N3O5 and a molecular weight of 241.20 g/mol. Its IUPAC name is 3,4-dihydroxy-4-(6-nitro-3-pyridinyl)butanamide.

Molecular Properties

Compound Name3,4-dihydroxy-4-(6-nitro-3-pyridinyl)butanamide
PubChem CID171899162
Molecular FormulaC9H11N3O5
Molecular Weight241.20 g/mol
Exact Mass241.07
IUPAC Name3,4-dihydroxy-4-(6-nitro-3-pyridinyl)butanamide
SMILESNC(=O)CC(O)C(O)c1ccc([N+](=O)[O-])nc1
InChIInChI=1S/C9H11N3O5/c10-7(14)3-6(13)9(15)5-1-2-8(11-4-5)12(16)17/h1-2,4,6,9,13,15H,3H2,(H2,10,14)
InChIKeyKNFVZCOMQYIUMA-UHFFFAOYSA-N
XLogP-0.74
TPSA139.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.20
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 3,4-dihydroxy-4-(6-nitro-3-pyridinyl)butanamide?
The IUPAC name of 3,4-dihydroxy-4-(6-nitro-3-pyridinyl)butanamide (CID 171899162) is 3,4-dihydroxy-4-(6-nitro-3-pyridinyl)butanamide.
What is the SMILES notation for 3,4-dihydroxy-4-(6-nitro-3-pyridinyl)butanamide?
The canonical SMILES for 3,4-dihydroxy-4-(6-nitro-3-pyridinyl)butanamide is NC(=O)CC(O)C(O)c1ccc([N+](=O)[O-])nc1.
What is the InChIKey of 3,4-dihydroxy-4-(6-nitro-3-pyridinyl)butanamide?
The InChIKey is KNFVZCOMQYIUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O5/c10-7(14)3-6(13)9(15)5-1-2-8(11-4-5)12(16)17/h1-2,4,6,9,13,15H,3H2,(H2,10,14).
What are the key properties of 3,4-dihydroxy-4-(6-nitro-3-pyridinyl)butanamide?
3,4-dihydroxy-4-(6-nitro-3-pyridinyl)butanamide has a molecular weight of 241.20 g/mol, XLogP of -0.74, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-4-(6-nitro-3-pyridinyl)butanamide is sourced from PubChem (CID 171899162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).