2-[2-(4-nitroanilino)imidazo[4,5-b]pyridin-3-yl]acetic acid

C14H11N5O4 — CID 67993564

IUPAC2-[2-(4-nitroanilino)imidazo[4,5-b]pyridin-3-yl]acetic acid
SMILESO=C(O)Cn1c(Nc2ccc([N+](=O)[O-])cc2)nc2cccnc21
InChIInChI=1S/C14H11N5O4/c20-12(21)8-18-13-11(2-1-7-15-13)17-14(18)16-9-3-5-10(6-4-9)19(22)23/h1-7H,8H2,(H,16,17)(H,20,21)
InChIKeyPGDGMOOVUGWWDW-UHFFFAOYSA-N
MW313.27 g/mol
LogP2.17
Rot. Bonds5

About 2-[2-(4-nitroanilino)imidazo[4,5-b]pyridin-3-yl]acetic acid

2-[2-(4-nitroanilino)imidazo[4,5-b]pyridin-3-yl]acetic acid (PubChem CID 67993564) has the molecular formula C14H11N5O4 and a molecular weight of 313.27 g/mol. Its IUPAC name is 2-[2-(4-nitroanilino)imidazo[4,5-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-nitroanilino)imidazo[4,5-b]pyridin-3-yl]acetic acid
PubChem CID67993564
Molecular FormulaC14H11N5O4
Molecular Weight313.27 g/mol
Exact Mass313.08
IUPAC Name2-[2-(4-nitroanilino)imidazo[4,5-b]pyridin-3-yl]acetic acid
SMILESO=C(O)Cn1c(Nc2ccc([N+](=O)[O-])cc2)nc2cccnc21
InChIInChI=1S/C14H11N5O4/c20-12(21)8-18-13-11(2-1-7-15-13)17-14(18)16-9-3-5-10(6-4-9)19(22)23/h1-7H,8H2,(H,16,17)(H,20,21)
InChIKeyPGDGMOOVUGWWDW-UHFFFAOYSA-N
XLogP2.17
TPSA123.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 52.17
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-[2-(4-nitroanilino)imidazo[4,5-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[2-(4-nitroanilino)imidazo[4,5-b]pyridin-3-yl]acetic acid (CID 67993564) is 2-[2-(4-nitroanilino)imidazo[4,5-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-nitroanilino)imidazo[4,5-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[2-(4-nitroanilino)imidazo[4,5-b]pyridin-3-yl]acetic acid is O=C(O)Cn1c(Nc2ccc([N+](=O)[O-])cc2)nc2cccnc21.
What is the InChIKey of 2-[2-(4-nitroanilino)imidazo[4,5-b]pyridin-3-yl]acetic acid?
The InChIKey is PGDGMOOVUGWWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O4/c20-12(21)8-18-13-11(2-1-7-15-13)17-14(18)16-9-3-5-10(6-4-9)19(22)23/h1-7H,8H2,(H,16,17)(H,20,21).
What are the key properties of 2-[2-(4-nitroanilino)imidazo[4,5-b]pyridin-3-yl]acetic acid?
2-[2-(4-nitroanilino)imidazo[4,5-b]pyridin-3-yl]acetic acid has a molecular weight of 313.27 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-nitroanilino)imidazo[4,5-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 67993564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).