3-[(4-cyano-3-nitro-2-pyridinyl)amino]-2-hydroxypropanamide

C9H9N5O4 — CID 106170893

IUPAC3-[(4-cyano-3-nitro-2-pyridinyl)amino]-2-hydroxypropanamide
SMILESN#Cc1ccnc(NCC(O)C(N)=O)c1[N+](=O)[O-]
InChIInChI=1S/C9H9N5O4/c10-3-5-1-2-12-9(7(5)14(17)18)13-4-6(15)8(11)16/h1-2,6,15H,4H2,(H2,11,16)(H,12,13)
InChIKeyXTKAXXBXYMFGEO-UHFFFAOYSA-N
MW251.20 g/mol
LogP-0.88
Rot. Bonds5

About 3-[(4-cyano-3-nitro-2-pyridinyl)amino]-2-hydroxypropanamide

3-[(4-cyano-3-nitro-2-pyridinyl)amino]-2-hydroxypropanamide (PubChem CID 106170893) has the molecular formula C9H9N5O4 and a molecular weight of 251.20 g/mol. Its IUPAC name is 3-[(4-cyano-3-nitro-2-pyridinyl)amino]-2-hydroxypropanamide.

Molecular Properties

Compound Name3-[(4-cyano-3-nitro-2-pyridinyl)amino]-2-hydroxypropanamide
PubChem CID106170893
Molecular FormulaC9H9N5O4
Molecular Weight251.20 g/mol
Exact Mass251.07
IUPAC Name3-[(4-cyano-3-nitro-2-pyridinyl)amino]-2-hydroxypropanamide
SMILESN#Cc1ccnc(NCC(O)C(N)=O)c1[N+](=O)[O-]
InChIInChI=1S/C9H9N5O4/c10-3-5-1-2-12-9(7(5)14(17)18)13-4-6(15)8(11)16/h1-2,6,15H,4H2,(H2,11,16)(H,12,13)
InChIKeyXTKAXXBXYMFGEO-UHFFFAOYSA-N
XLogP-0.88
TPSA155.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.20
LogP ≤ 5-0.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-cyano-3-nitro-2-pyridinyl)amino]-2-hydroxypropanamide?
The IUPAC name of 3-[(4-cyano-3-nitro-2-pyridinyl)amino]-2-hydroxypropanamide (CID 106170893) is 3-[(4-cyano-3-nitro-2-pyridinyl)amino]-2-hydroxypropanamide.
What is the SMILES notation for 3-[(4-cyano-3-nitro-2-pyridinyl)amino]-2-hydroxypropanamide?
The canonical SMILES for 3-[(4-cyano-3-nitro-2-pyridinyl)amino]-2-hydroxypropanamide is N#Cc1ccnc(NCC(O)C(N)=O)c1[N+](=O)[O-].
What is the InChIKey of 3-[(4-cyano-3-nitro-2-pyridinyl)amino]-2-hydroxypropanamide?
The InChIKey is XTKAXXBXYMFGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O4/c10-3-5-1-2-12-9(7(5)14(17)18)13-4-6(15)8(11)16/h1-2,6,15H,4H2,(H2,11,16)(H,12,13).
What are the key properties of 3-[(4-cyano-3-nitro-2-pyridinyl)amino]-2-hydroxypropanamide?
3-[(4-cyano-3-nitro-2-pyridinyl)amino]-2-hydroxypropanamide has a molecular weight of 251.20 g/mol, XLogP of -0.88, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyano-3-nitro-2-pyridinyl)amino]-2-hydroxypropanamide is sourced from PubChem (CID 106170893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).