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

C10H10N4O5 — CID 106108642

IUPAC3-[(4-cyano-3-nitro-2-pyridinyl)amino]-2-methoxypropanoic acid
SMILESCOC(CNc1nccc(C#N)c1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C10H10N4O5/c1-19-7(10(15)16)5-13-9-8(14(17)18)6(4-11)2-3-12-9/h2-3,7H,5H2,1H3,(H,12,13)(H,15,16)
InChIKeyOZOVDKDBOIQRRV-UHFFFAOYSA-N
MW266.21 g/mol
LogP0.37
Rot. Bonds6

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

3-[(4-cyano-3-nitro-2-pyridinyl)amino]-2-methoxypropanoic acid (PubChem CID 106108642) has the molecular formula C10H10N4O5 and a molecular weight of 266.21 g/mol. Its IUPAC name is 3-[(4-cyano-3-nitro-2-pyridinyl)amino]-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-[(4-cyano-3-nitro-2-pyridinyl)amino]-2-methoxypropanoic acid
PubChem CID106108642
Molecular FormulaC10H10N4O5
Molecular Weight266.21 g/mol
Exact Mass266.07
IUPAC Name3-[(4-cyano-3-nitro-2-pyridinyl)amino]-2-methoxypropanoic acid
SMILESCOC(CNc1nccc(C#N)c1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C10H10N4O5/c1-19-7(10(15)16)5-13-9-8(14(17)18)6(4-11)2-3-12-9/h2-3,7H,5H2,1H3,(H,12,13)(H,15,16)
InChIKeyOZOVDKDBOIQRRV-UHFFFAOYSA-N
XLogP0.37
TPSA138.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.21
LogP ≤ 50.37
H-Bond Donors ≤ 52
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-methoxypropanoic acid?
The IUPAC name of 3-[(4-cyano-3-nitro-2-pyridinyl)amino]-2-methoxypropanoic acid (CID 106108642) is 3-[(4-cyano-3-nitro-2-pyridinyl)amino]-2-methoxypropanoic acid.
What is the SMILES notation for 3-[(4-cyano-3-nitro-2-pyridinyl)amino]-2-methoxypropanoic acid?
The canonical SMILES for 3-[(4-cyano-3-nitro-2-pyridinyl)amino]-2-methoxypropanoic acid is COC(CNc1nccc(C#N)c1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 3-[(4-cyano-3-nitro-2-pyridinyl)amino]-2-methoxypropanoic acid?
The InChIKey is OZOVDKDBOIQRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O5/c1-19-7(10(15)16)5-13-9-8(14(17)18)6(4-11)2-3-12-9/h2-3,7H,5H2,1H3,(H,12,13)(H,15,16).
What are the key properties of 3-[(4-cyano-3-nitro-2-pyridinyl)amino]-2-methoxypropanoic acid?
3-[(4-cyano-3-nitro-2-pyridinyl)amino]-2-methoxypropanoic acid has a molecular weight of 266.21 g/mol, XLogP of 0.37, 6 rotatable bonds, 2 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-methoxypropanoic acid is sourced from PubChem (CID 106108642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).