5-[(2-chlorophenyl)carbamoyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide

C13H12ClN3O5 — CID 163158165

IUPAC5-[(2-chlorophenyl)carbamoyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide
SMILESO=C(Nc1ccccc1Cl)c1cc([NH+]([O-])O)cc([NH+]([O-])O)c1
InChIInChI=1S/C13H12ClN3O5/c14-11-3-1-2-4-12(11)15-13(18)8-5-9(16(19)20)7-10(6-8)17(21)22/h1-7,16-17,19,21H,(H,15,18)
InChIKeyPYMYCYMEXBJSOF-UHFFFAOYSA-N
MW325.71 g/mol
LogP0.40
Rot. Bonds4

About 5-[(2-chlorophenyl)carbamoyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide

5-[(2-chlorophenyl)carbamoyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide (PubChem CID 163158165) has the molecular formula C13H12ClN3O5 and a molecular weight of 325.71 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)carbamoyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide.

Molecular Properties

Compound Name5-[(2-chlorophenyl)carbamoyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide
PubChem CID163158165
Molecular FormulaC13H12ClN3O5
Molecular Weight325.71 g/mol
Exact Mass325.05
IUPAC Name5-[(2-chlorophenyl)carbamoyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide
SMILESO=C(Nc1ccccc1Cl)c1cc([NH+]([O-])O)cc([NH+]([O-])O)c1
InChIInChI=1S/C13H12ClN3O5/c14-11-3-1-2-4-12(11)15-13(18)8-5-9(16(19)20)7-10(6-8)17(21)22/h1-7,16-17,19,21H,(H,15,18)
InChIKeyPYMYCYMEXBJSOF-UHFFFAOYSA-N
XLogP0.40
TPSA124.56 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.71
LogP ≤ 50.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-3,5-dichloro-N-(2-chlorophenyl)benzamide
CID 82832841
3,4-dichloro-N-(2-chlorophenyl)-5-nitrobenzamide
CID 43215262
N-(2-chlorophenyl)-3,5-dimethoxybenzamide
CID 835443
N-(2-chlorophenyl)-3-methylbenzamide
CID 675649
methyl 3-[(2-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 690578
N-(2-chlorophenyl)pyridine-4-carboxamide;hydrochloride
CID 110756414
N-(2-chlorophenyl)-3-methoxy-5-nitrobenzamide
CID 17440781
N-(2-chlorophenyl)-2-oxo-1H-pyridine-4-carboxamide
CID 110600737
N-(2-chlorophenyl)-4-hydroxy-3-methylbenzamide
CID 103956204
N-(2-chlorophenyl)-3-[4-(hydroxycarbamoyl)phenyl]benzamide
CID 91185137
5-N-(2-chlorophenyl)-3-N-phenylpyridine-3,5-dicarboxamide
CID 109107777
N-(2-chlorophenyl)-3-methyl-4-(methylamino)benzamide
CID 63210368

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)carbamoyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide?
The IUPAC name of 5-[(2-chlorophenyl)carbamoyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide (CID 163158165) is 5-[(2-chlorophenyl)carbamoyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide.
What is the SMILES notation for 5-[(2-chlorophenyl)carbamoyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide?
The canonical SMILES for 5-[(2-chlorophenyl)carbamoyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide is O=C(Nc1ccccc1Cl)c1cc([NH+]([O-])O)cc([NH+]([O-])O)c1.
What is the InChIKey of 5-[(2-chlorophenyl)carbamoyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide?
The InChIKey is PYMYCYMEXBJSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O5/c14-11-3-1-2-4-12(11)15-13(18)8-5-9(16(19)20)7-10(6-8)17(21)22/h1-7,16-17,19,21H,(H,15,18).
What are the key properties of 5-[(2-chlorophenyl)carbamoyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide?
5-[(2-chlorophenyl)carbamoyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide has a molecular weight of 325.71 g/mol, XLogP of 0.40, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)carbamoyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide is sourced from PubChem (CID 163158165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).