4-[[2-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]acetyl]amino]benzoic acid

C21H16ClN6O3+ — CID 138961769

IUPAC4-[[2-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]acetyl]amino]benzoic acid
SMILESO=C(Cc1ccc(-c2cc(Cl)ccc2-[n+]2cnn[nH]2)cn1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H15ClN6O3/c22-15-4-8-19(28-12-24-26-27-28)18(9-15)14-3-7-17(23-11-14)10-20(29)25-16-5-1-13(2-6-16)21(30)31/h1-9,11-12H,10H2,(H2,25,29,30,31)/p+1
InChIKeyPWWLOWGBAXQKLR-UHFFFAOYSA-O
MW435.85 g/mol
LogP2.68
Rot. Bonds6

About 4-[[2-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]acetyl]amino]benzoic acid

4-[[2-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]acetyl]amino]benzoic acid (PubChem CID 138961769) has the molecular formula C21H16ClN6O3+ and a molecular weight of 435.85 g/mol. Its IUPAC name is 4-[[2-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]acetyl]amino]benzoic acid
PubChem CID138961769
Molecular FormulaC21H16ClN6O3+
Molecular Weight435.85 g/mol
Exact Mass435.10
IUPAC Name4-[[2-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]acetyl]amino]benzoic acid
SMILESO=C(Cc1ccc(-c2cc(Cl)ccc2-[n+]2cnn[nH]2)cn1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H15ClN6O3/c22-15-4-8-19(28-12-24-26-27-28)18(9-15)14-3-7-17(23-11-14)10-20(29)25-16-5-1-13(2-6-16)21(30)31/h1-9,11-12H,10H2,(H2,25,29,30,31)/p+1
InChIKeyPWWLOWGBAXQKLR-UHFFFAOYSA-O
XLogP2.68
TPSA124.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.85
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]acetyl]amino]benzoic acid (CID 138961769) is 4-[[2-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]acetyl]amino]benzoic acid is O=C(Cc1ccc(-c2cc(Cl)ccc2-[n+]2cnn[nH]2)cn1)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]acetyl]amino]benzoic acid?
The InChIKey is PWWLOWGBAXQKLR-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H15ClN6O3/c22-15-4-8-19(28-12-24-26-27-28)18(9-15)14-3-7-17(23-11-14)10-20(29)25-16-5-1-13(2-6-16)21(30)31/h1-9,11-12H,10H2,(H2,25,29,30,31)/p+1.
What are the key properties of 4-[[2-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]acetyl]amino]benzoic acid?
4-[[2-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]acetyl]amino]benzoic acid has a molecular weight of 435.85 g/mol, XLogP of 2.68, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 138961769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).