N-[1-(diethylamino)-3-hydroxyiminobutan-2-ylidene]hydroxylamine

C8H17N3O2 — CID 171384657

IUPACN-[1-(diethylamino)-3-hydroxyiminobutan-2-ylidene]hydroxylamine
SMILESCCN(CC)CC(=NO)C(C)=NO
InChIInChI=1S/C8H17N3O2/c1-4-11(5-2)6-8(10-13)7(3)9-12/h12-13H,4-6H2,1-3H3
InChIKeyICQVUJDPDYNQLJ-UHFFFAOYSA-N
MW187.24 g/mol
LogP1.01
Rot. Bonds5

About N-[1-(diethylamino)-3-hydroxyiminobutan-2-ylidene]hydroxylamine

N-[1-(diethylamino)-3-hydroxyiminobutan-2-ylidene]hydroxylamine (PubChem CID 171384657) has the molecular formula C8H17N3O2 and a molecular weight of 187.24 g/mol. Its IUPAC name is N-[1-(diethylamino)-3-hydroxyiminobutan-2-ylidene]hydroxylamine.

Molecular Properties

Compound NameN-[1-(diethylamino)-3-hydroxyiminobutan-2-ylidene]hydroxylamine
PubChem CID171384657
Molecular FormulaC8H17N3O2
Molecular Weight187.24 g/mol
Exact Mass187.13
IUPAC NameN-[1-(diethylamino)-3-hydroxyiminobutan-2-ylidene]hydroxylamine
SMILESCCN(CC)CC(=NO)C(C)=NO
InChIInChI=1S/C8H17N3O2/c1-4-11(5-2)6-8(10-13)7(3)9-12/h12-13H,4-6H2,1-3H3
InChIKeyICQVUJDPDYNQLJ-UHFFFAOYSA-N
XLogP1.01
TPSA68.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 N-[1-(diethylamino)-3-hydroxyiminobutan-2-ylidene]hydroxylamine?
The IUPAC name of N-[1-(diethylamino)-3-hydroxyiminobutan-2-ylidene]hydroxylamine (CID 171384657) is N-[1-(diethylamino)-3-hydroxyiminobutan-2-ylidene]hydroxylamine.
What is the SMILES notation for N-[1-(diethylamino)-3-hydroxyiminobutan-2-ylidene]hydroxylamine?
The canonical SMILES for N-[1-(diethylamino)-3-hydroxyiminobutan-2-ylidene]hydroxylamine is CCN(CC)CC(=NO)C(C)=NO.
What is the InChIKey of N-[1-(diethylamino)-3-hydroxyiminobutan-2-ylidene]hydroxylamine?
The InChIKey is ICQVUJDPDYNQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O2/c1-4-11(5-2)6-8(10-13)7(3)9-12/h12-13H,4-6H2,1-3H3.
What are the key properties of N-[1-(diethylamino)-3-hydroxyiminobutan-2-ylidene]hydroxylamine?
N-[1-(diethylamino)-3-hydroxyiminobutan-2-ylidene]hydroxylamine has a molecular weight of 187.24 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(diethylamino)-3-hydroxyiminobutan-2-ylidene]hydroxylamine is sourced from PubChem (CID 171384657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).