3-[(4-cyano-3-nitro-2-pyridinyl)-cyclopropylamino]propanoic acid

C12H12N4O4 — CID 82814275

IUPAC3-[(4-cyano-3-nitro-2-pyridinyl)-cyclopropylamino]propanoic acid
SMILESN#Cc1ccnc(N(CCC(=O)O)C2CC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O4/c13-7-8-3-5-14-12(11(8)16(19)20)15(9-1-2-9)6-4-10(17)18/h3,5,9H,1-2,4,6H2,(H,17,18)
InChIKeyZMBCOYLNMVNHDR-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.30
Rot. Bonds6

About 3-[(4-cyano-3-nitro-2-pyridinyl)-cyclopropylamino]propanoic acid

3-[(4-cyano-3-nitro-2-pyridinyl)-cyclopropylamino]propanoic acid (PubChem CID 82814275) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is 3-[(4-cyano-3-nitro-2-pyridinyl)-cyclopropylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-cyano-3-nitro-2-pyridinyl)-cyclopropylamino]propanoic acid
PubChem CID82814275
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Name3-[(4-cyano-3-nitro-2-pyridinyl)-cyclopropylamino]propanoic acid
SMILESN#Cc1ccnc(N(CCC(=O)O)C2CC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O4/c13-7-8-3-5-14-12(11(8)16(19)20)15(9-1-2-9)6-4-10(17)18/h3,5,9H,1-2,4,6H2,(H,17,18)
InChIKeyZMBCOYLNMVNHDR-UHFFFAOYSA-N
XLogP1.30
TPSA120.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.30
H-Bond Donors ≤ 51
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-cyano-3-nitro-2-pyridinyl)-cyclopropylamino]propanoic acid?
The IUPAC name of 3-[(4-cyano-3-nitro-2-pyridinyl)-cyclopropylamino]propanoic acid (CID 82814275) is 3-[(4-cyano-3-nitro-2-pyridinyl)-cyclopropylamino]propanoic acid.
What is the SMILES notation for 3-[(4-cyano-3-nitro-2-pyridinyl)-cyclopropylamino]propanoic acid?
The canonical SMILES for 3-[(4-cyano-3-nitro-2-pyridinyl)-cyclopropylamino]propanoic acid is N#Cc1ccnc(N(CCC(=O)O)C2CC2)c1[N+](=O)[O-].
What is the InChIKey of 3-[(4-cyano-3-nitro-2-pyridinyl)-cyclopropylamino]propanoic acid?
The InChIKey is ZMBCOYLNMVNHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c13-7-8-3-5-14-12(11(8)16(19)20)15(9-1-2-9)6-4-10(17)18/h3,5,9H,1-2,4,6H2,(H,17,18).
What are the key properties of 3-[(4-cyano-3-nitro-2-pyridinyl)-cyclopropylamino]propanoic acid?
3-[(4-cyano-3-nitro-2-pyridinyl)-cyclopropylamino]propanoic acid has a molecular weight of 276.25 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyano-3-nitro-2-pyridinyl)-cyclopropylamino]propanoic acid is sourced from PubChem (CID 82814275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).