2-[2-[[(5-nitro-2-pyridinyl)amino]methyl]phenyl]acetic acid

C14H13N3O4 — CID 81311809

IUPAC2-[2-[[(5-nitro-2-pyridinyl)amino]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1CNc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C14H13N3O4/c18-14(19)7-10-3-1-2-4-11(10)8-15-13-6-5-12(9-16-13)17(20)21/h1-6,9H,7-8H2,(H,15,16)(H,18,19)
InChIKeyLIZZBQTULJLHTC-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.23
Rot. Bonds6

About 2-[2-[[(5-nitro-2-pyridinyl)amino]methyl]phenyl]acetic acid

2-[2-[[(5-nitro-2-pyridinyl)amino]methyl]phenyl]acetic acid (PubChem CID 81311809) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is 2-[2-[[(5-nitro-2-pyridinyl)amino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[(5-nitro-2-pyridinyl)amino]methyl]phenyl]acetic acid
PubChem CID81311809
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name2-[2-[[(5-nitro-2-pyridinyl)amino]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1CNc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C14H13N3O4/c18-14(19)7-10-3-1-2-4-11(10)8-15-13-6-5-12(9-16-13)17(20)21/h1-6,9H,7-8H2,(H,15,16)(H,18,19)
InChIKeyLIZZBQTULJLHTC-UHFFFAOYSA-N
XLogP2.23
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-[[(5-nitro-2-pyridinyl)amino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[[(5-nitro-2-pyridinyl)amino]methyl]phenyl]acetic acid (CID 81311809) is 2-[2-[[(5-nitro-2-pyridinyl)amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[(5-nitro-2-pyridinyl)amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[(5-nitro-2-pyridinyl)amino]methyl]phenyl]acetic acid is O=C(O)Cc1ccccc1CNc1ccc([N+](=O)[O-])cn1.
What is the InChIKey of 2-[2-[[(5-nitro-2-pyridinyl)amino]methyl]phenyl]acetic acid?
The InChIKey is LIZZBQTULJLHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c18-14(19)7-10-3-1-2-4-11(10)8-15-13-6-5-12(9-16-13)17(20)21/h1-6,9H,7-8H2,(H,15,16)(H,18,19).
What are the key properties of 2-[2-[[(5-nitro-2-pyridinyl)amino]methyl]phenyl]acetic acid?
2-[2-[[(5-nitro-2-pyridinyl)amino]methyl]phenyl]acetic acid has a molecular weight of 287.28 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(5-nitro-2-pyridinyl)amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 81311809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).