2-[4-[4-[[amino-(hydroxyamino)methylidene]amino]benzoyl]phenyl]-1-hydroxyguanidine;hydrochloride

C15H17ClN6O3 — CID 71716350

IUPAC2-[4-[4-[[amino-(hydroxyamino)methylidene]amino]benzoyl]phenyl]-1-hydroxyguanidine;hydrochloride
SMILESCl.N/C(=N\c1ccc(C(=O)c2ccc(/N=C(\N)NO)cc2)cc1)NO
InChIInChI=1S/C15H16N6O3.ClH/c16-14(20-23)18-11-5-1-9(2-6-11)13(22)10-3-7-12(8-4-10)19-15(17)21-24;/h1-8,23-24H,(H3,16,18,20)(H3,17,19,21);1H
InChIKeyITONJTKDUCTZIV-UHFFFAOYSA-N
MW364.79 g/mol
LogP1.19
Rot. Bonds4

About 2-[4-[4-[[amino-(hydroxyamino)methylidene]amino]benzoyl]phenyl]-1-hydroxyguanidine;hydrochloride

2-[4-[4-[[amino-(hydroxyamino)methylidene]amino]benzoyl]phenyl]-1-hydroxyguanidine;hydrochloride (PubChem CID 71716350) has the molecular formula C15H17ClN6O3 and a molecular weight of 364.79 g/mol. Its IUPAC name is 2-[4-[4-[[amino-(hydroxyamino)methylidene]amino]benzoyl]phenyl]-1-hydroxyguanidine;hydrochloride.

Molecular Properties

Compound Name2-[4-[4-[[amino-(hydroxyamino)methylidene]amino]benzoyl]phenyl]-1-hydroxyguanidine;hydrochloride
PubChem CID71716350
Molecular FormulaC15H17ClN6O3
Molecular Weight364.79 g/mol
Exact Mass364.11
IUPAC Name2-[4-[4-[[amino-(hydroxyamino)methylidene]amino]benzoyl]phenyl]-1-hydroxyguanidine;hydrochloride
SMILESCl.N/C(=N\c1ccc(C(=O)c2ccc(/N=C(\N)NO)cc2)cc1)NO
InChIInChI=1S/C15H16N6O3.ClH/c16-14(20-23)18-11-5-1-9(2-6-11)13(22)10-3-7-12(8-4-10)19-15(17)21-24;/h1-8,23-24H,(H3,16,18,20)(H3,17,19,21);1H
InChIKeyITONJTKDUCTZIV-UHFFFAOYSA-N
XLogP1.19
TPSA158.35 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.79
LogP ≤ 51.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-[4-[4-[[amino-(hydroxyamino)methylidene]amino]benzoyl]phenyl]-1-hydroxyguanidine;hydrochloride?
The IUPAC name of 2-[4-[4-[[amino-(hydroxyamino)methylidene]amino]benzoyl]phenyl]-1-hydroxyguanidine;hydrochloride (CID 71716350) is 2-[4-[4-[[amino-(hydroxyamino)methylidene]amino]benzoyl]phenyl]-1-hydroxyguanidine;hydrochloride.
What is the SMILES notation for 2-[4-[4-[[amino-(hydroxyamino)methylidene]amino]benzoyl]phenyl]-1-hydroxyguanidine;hydrochloride?
The canonical SMILES for 2-[4-[4-[[amino-(hydroxyamino)methylidene]amino]benzoyl]phenyl]-1-hydroxyguanidine;hydrochloride is Cl.N/C(=N\c1ccc(C(=O)c2ccc(/N=C(\N)NO)cc2)cc1)NO.
What is the InChIKey of 2-[4-[4-[[amino-(hydroxyamino)methylidene]amino]benzoyl]phenyl]-1-hydroxyguanidine;hydrochloride?
The InChIKey is ITONJTKDUCTZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O3.ClH/c16-14(20-23)18-11-5-1-9(2-6-11)13(22)10-3-7-12(8-4-10)19-15(17)21-24;/h1-8,23-24H,(H3,16,18,20)(H3,17,19,21);1H.
What are the key properties of 2-[4-[4-[[amino-(hydroxyamino)methylidene]amino]benzoyl]phenyl]-1-hydroxyguanidine;hydrochloride?
2-[4-[4-[[amino-(hydroxyamino)methylidene]amino]benzoyl]phenyl]-1-hydroxyguanidine;hydrochloride has a molecular weight of 364.79 g/mol, XLogP of 1.19, 4 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[amino-(hydroxyamino)methylidene]amino]benzoyl]phenyl]-1-hydroxyguanidine;hydrochloride is sourced from PubChem (CID 71716350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).