O-[1-(3-amino-5-chloro-2-methanimidoylphenyl)ethyl]hydroxylamine

C9H12ClN3O — CID 121326871

IUPACO-[1-(3-amino-5-chloro-2-methanimidoylphenyl)ethyl]hydroxylamine
SMILES[H]/N=C/c1c(N)cc(Cl)cc1C(C)ON
InChIInChI=1S/C9H12ClN3O/c1-5(14-13)7-2-6(10)3-9(12)8(7)4-11/h2-5,11H,12-13H2,1H3/b11-4+
InChIKeyYNWPQBWTSBGGJZ-NYYWCZLTSA-N
MW213.67 g/mol
LogP1.87
Rot. Bonds3

About O-[1-(3-amino-5-chloro-2-methanimidoylphenyl)ethyl]hydroxylamine

O-[1-(3-amino-5-chloro-2-methanimidoylphenyl)ethyl]hydroxylamine (PubChem CID 121326871) has the molecular formula C9H12ClN3O and a molecular weight of 213.67 g/mol. Its IUPAC name is O-[1-(3-amino-5-chloro-2-methanimidoylphenyl)ethyl]hydroxylamine.

Molecular Properties

Compound NameO-[1-(3-amino-5-chloro-2-methanimidoylphenyl)ethyl]hydroxylamine
PubChem CID121326871
Molecular FormulaC9H12ClN3O
Molecular Weight213.67 g/mol
Exact Mass213.07
IUPAC NameO-[1-(3-amino-5-chloro-2-methanimidoylphenyl)ethyl]hydroxylamine
SMILES[H]/N=C/c1c(N)cc(Cl)cc1C(C)ON
InChIInChI=1S/C9H12ClN3O/c1-5(14-13)7-2-6(10)3-9(12)8(7)4-11/h2-5,11H,12-13H2,1H3/b11-4+
InChIKeyYNWPQBWTSBGGJZ-NYYWCZLTSA-N
XLogP1.87
TPSA85.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.67
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 O-[1-(3-amino-5-chloro-2-methanimidoylphenyl)ethyl]hydroxylamine?
The IUPAC name of O-[1-(3-amino-5-chloro-2-methanimidoylphenyl)ethyl]hydroxylamine (CID 121326871) is O-[1-(3-amino-5-chloro-2-methanimidoylphenyl)ethyl]hydroxylamine.
What is the SMILES notation for O-[1-(3-amino-5-chloro-2-methanimidoylphenyl)ethyl]hydroxylamine?
The canonical SMILES for O-[1-(3-amino-5-chloro-2-methanimidoylphenyl)ethyl]hydroxylamine is [H]/N=C/c1c(N)cc(Cl)cc1C(C)ON.
What is the InChIKey of O-[1-(3-amino-5-chloro-2-methanimidoylphenyl)ethyl]hydroxylamine?
The InChIKey is YNWPQBWTSBGGJZ-NYYWCZLTSA-N. The full InChI is InChI=1S/C9H12ClN3O/c1-5(14-13)7-2-6(10)3-9(12)8(7)4-11/h2-5,11H,12-13H2,1H3/b11-4+.
What are the key properties of O-[1-(3-amino-5-chloro-2-methanimidoylphenyl)ethyl]hydroxylamine?
O-[1-(3-amino-5-chloro-2-methanimidoylphenyl)ethyl]hydroxylamine has a molecular weight of 213.67 g/mol, XLogP of 1.87, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[1-(3-amino-5-chloro-2-methanimidoylphenyl)ethyl]hydroxylamine is sourced from PubChem (CID 121326871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).