2-chloro-5-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]benzoic acid

C16H12ClN3O2 — CID 135675930

IUPAC2-chloro-5-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]benzoic acid
SMILESO=C(O)c1cc(N/N=C/c2c[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/h1-9,18,20H,(H,21,22)/b19-9+
InChIKeyPAJNKOSCHOIXQH-DJKKODMXSA-N
MW313.74 g/mol
LogP3.97
Rot. Bonds4

About 2-chloro-5-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]benzoic acid

2-chloro-5-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]benzoic acid (PubChem CID 135675930) has the molecular formula C16H12ClN3O2 and a molecular weight of 313.74 g/mol. Its IUPAC name is 2-chloro-5-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]benzoic acid
PubChem CID135675930
Molecular FormulaC16H12ClN3O2
Molecular Weight313.74 g/mol
Exact Mass313.06
IUPAC Name2-chloro-5-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]benzoic acid
SMILESO=C(O)c1cc(N/N=C/c2c[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/h1-9,18,20H,(H,21,22)/b19-9+
InChIKeyPAJNKOSCHOIXQH-DJKKODMXSA-N
XLogP3.97
TPSA77.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_thiophene_A(11)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-chloro-5-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]benzoic acid?
The IUPAC name of 2-chloro-5-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]benzoic acid (CID 135675930) is 2-chloro-5-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]benzoic acid is O=C(O)c1cc(N/N=C/c2c[nH]c3ccccc23)ccc1Cl.
What is the InChIKey of 2-chloro-5-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]benzoic acid?
The InChIKey is PAJNKOSCHOIXQH-DJKKODMXSA-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/h1-9,18,20H,(H,21,22)/b19-9+.
What are the key properties of 2-chloro-5-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]benzoic acid?
2-chloro-5-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]benzoic acid has a molecular weight of 313.74 g/mol, XLogP of 3.97, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]benzoic acid is sourced from PubChem (CID 135675930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).