2-[[3-cyano-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylamino]acetic acid

C15H12N4O5 — CID 69339743

IUPAC2-[[3-cyano-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylamino]acetic acid
SMILESN#Cc1cc(CNCC(=O)O)ccc1Oc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C15H12N4O5/c16-6-11-5-10(7-17-9-15(20)21)1-3-13(11)24-14-4-2-12(8-18-14)19(22)23/h1-5,8,17H,7,9H2,(H,20,21)
InChIKeyASPSDMGDQLXUOW-UHFFFAOYSA-N
MW328.28 g/mol
LogP1.83
Rot. Bonds7

About 2-[[3-cyano-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylamino]acetic acid

2-[[3-cyano-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylamino]acetic acid (PubChem CID 69339743) has the molecular formula C15H12N4O5 and a molecular weight of 328.28 g/mol. Its IUPAC name is 2-[[3-cyano-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-cyano-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylamino]acetic acid
PubChem CID69339743
Molecular FormulaC15H12N4O5
Molecular Weight328.28 g/mol
Exact Mass328.08
IUPAC Name2-[[3-cyano-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylamino]acetic acid
SMILESN#Cc1cc(CNCC(=O)O)ccc1Oc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C15H12N4O5/c16-6-11-5-10(7-17-9-15(20)21)1-3-13(11)24-14-4-2-12(8-18-14)19(22)23/h1-5,8,17H,7,9H2,(H,20,21)
InChIKeyASPSDMGDQLXUOW-UHFFFAOYSA-N
XLogP1.83
TPSA138.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 51.83
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 2-[[3-cyano-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylamino]acetic acid?
The IUPAC name of 2-[[3-cyano-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylamino]acetic acid (CID 69339743) is 2-[[3-cyano-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylamino]acetic acid.
What is the SMILES notation for 2-[[3-cyano-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylamino]acetic acid?
The canonical SMILES for 2-[[3-cyano-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylamino]acetic acid is N#Cc1cc(CNCC(=O)O)ccc1Oc1ccc([N+](=O)[O-])cn1.
What is the InChIKey of 2-[[3-cyano-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylamino]acetic acid?
The InChIKey is ASPSDMGDQLXUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O5/c16-6-11-5-10(7-17-9-15(20)21)1-3-13(11)24-14-4-2-12(8-18-14)19(22)23/h1-5,8,17H,7,9H2,(H,20,21).
What are the key properties of 2-[[3-cyano-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylamino]acetic acid?
2-[[3-cyano-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylamino]acetic acid has a molecular weight of 328.28 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylamino]acetic acid is sourced from PubChem (CID 69339743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).