2-chloro-5-(1H-indol-3-ylmethyldiazenyl)benzoic acid

C16H12ClN3O2 — CID 91896742

IUPAC2-chloro-5-(1H-indol-3-ylmethyldiazenyl)benzoic acid
SMILESO=C(O)c1cc(/N=N/Cc2c[nH]c3ccccc23)ccc1Cl
InChIInChI=1S/C16H12ClN3O2/c17-14-6-5-11(7-13(14)16(21)22)20-19-9-10-8-18-15-4-2-1-3-12(10)15/h1-8,18H,9H2,(H,21,22)/b20-19+
InChIKeyARUBDOVXSPVXCY-FMQUCBEESA-N
MW313.74 g/mol
LogP4.80
Rot. Bonds4

About 2-chloro-5-(1H-indol-3-ylmethyldiazenyl)benzoic acid

2-chloro-5-(1H-indol-3-ylmethyldiazenyl)benzoic acid (PubChem CID 91896742) has the molecular formula C16H12ClN3O2 and a molecular weight of 313.74 g/mol. Its IUPAC name is 2-chloro-5-(1H-indol-3-ylmethyldiazenyl)benzoic acid.

Molecular Properties

Compound Name2-chloro-5-(1H-indol-3-ylmethyldiazenyl)benzoic acid
PubChem CID91896742
Molecular FormulaC16H12ClN3O2
Molecular Weight313.74 g/mol
Exact Mass313.06
IUPAC Name2-chloro-5-(1H-indol-3-ylmethyldiazenyl)benzoic acid
SMILESO=C(O)c1cc(/N=N/Cc2c[nH]c3ccccc23)ccc1Cl
InChIInChI=1S/C16H12ClN3O2/c17-14-6-5-11(7-13(14)16(21)22)20-19-9-10-8-18-15-4-2-1-3-12(10)15/h1-8,18H,9H2,(H,21,22)/b20-19+
InChIKeyARUBDOVXSPVXCY-FMQUCBEESA-N
XLogP4.80
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

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CID 87710053
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chloro 2-(1H-indol-3-yl)acetate
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1-(1H-indol-3-yl)but-3-yn-2-one
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(1H-indol-3-ylmethyldiazenyl)benzoic acid?
The IUPAC name of 2-chloro-5-(1H-indol-3-ylmethyldiazenyl)benzoic acid (CID 91896742) is 2-chloro-5-(1H-indol-3-ylmethyldiazenyl)benzoic acid.
What is the SMILES notation for 2-chloro-5-(1H-indol-3-ylmethyldiazenyl)benzoic acid?
The canonical SMILES for 2-chloro-5-(1H-indol-3-ylmethyldiazenyl)benzoic acid is O=C(O)c1cc(/N=N/Cc2c[nH]c3ccccc23)ccc1Cl.
What is the InChIKey of 2-chloro-5-(1H-indol-3-ylmethyldiazenyl)benzoic acid?
The InChIKey is ARUBDOVXSPVXCY-FMQUCBEESA-N. The full InChI is InChI=1S/C16H12ClN3O2/c17-14-6-5-11(7-13(14)16(21)22)20-19-9-10-8-18-15-4-2-1-3-12(10)15/h1-8,18H,9H2,(H,21,22)/b20-19+.
What are the key properties of 2-chloro-5-(1H-indol-3-ylmethyldiazenyl)benzoic acid?
2-chloro-5-(1H-indol-3-ylmethyldiazenyl)benzoic acid has a molecular weight of 313.74 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(1H-indol-3-ylmethyldiazenyl)benzoic acid is sourced from PubChem (CID 91896742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).