(NE)-N-(3-chlorobutan-2-ylidene)hydroxylamine

C4H8ClNO — CID 12545781

IUPAC(NE)-N-(3-chlorobutan-2-ylidene)hydroxylamine
SMILESC/C(=N\O)C(C)Cl
InChIInChI=1S/C4H8ClNO/c1-3(5)4(2)6-7/h3,7H,1-2H3/b6-4+
InChIKeyDGPMNYCSWWVHIB-GQCTYLIASA-N
MW121.57 g/mol
LogP1.46
Rot. Bonds1

About (NE)-N-(3-chlorobutan-2-ylidene)hydroxylamine

(NE)-N-(3-chlorobutan-2-ylidene)hydroxylamine (PubChem CID 12545781) has the molecular formula C4H8ClNO and a molecular weight of 121.57 g/mol. Its IUPAC name is (NE)-N-(3-chlorobutan-2-ylidene)hydroxylamine.

Molecular Properties

Compound Name(NE)-N-(3-chlorobutan-2-ylidene)hydroxylamine
PubChem CID12545781
Molecular FormulaC4H8ClNO
Molecular Weight121.57 g/mol
Exact Mass121.03
IUPAC Name(NE)-N-(3-chlorobutan-2-ylidene)hydroxylamine
SMILESC/C(=N\O)C(C)Cl
InChIInChI=1S/C4H8ClNO/c1-3(5)4(2)6-7/h3,7H,1-2H3/b6-4+
InChIKeyDGPMNYCSWWVHIB-GQCTYLIASA-N
XLogP1.46
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.57
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 (NE)-N-(3-chlorobutan-2-ylidene)hydroxylamine?
The IUPAC name of (NE)-N-(3-chlorobutan-2-ylidene)hydroxylamine (CID 12545781) is (NE)-N-(3-chlorobutan-2-ylidene)hydroxylamine.
What is the SMILES notation for (NE)-N-(3-chlorobutan-2-ylidene)hydroxylamine?
The canonical SMILES for (NE)-N-(3-chlorobutan-2-ylidene)hydroxylamine is C/C(=N\O)C(C)Cl.
What is the InChIKey of (NE)-N-(3-chlorobutan-2-ylidene)hydroxylamine?
The InChIKey is DGPMNYCSWWVHIB-GQCTYLIASA-N. The full InChI is InChI=1S/C4H8ClNO/c1-3(5)4(2)6-7/h3,7H,1-2H3/b6-4+.
What are the key properties of (NE)-N-(3-chlorobutan-2-ylidene)hydroxylamine?
(NE)-N-(3-chlorobutan-2-ylidene)hydroxylamine has a molecular weight of 121.57 g/mol, XLogP of 1.46, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-(3-chlorobutan-2-ylidene)hydroxylamine is sourced from PubChem (CID 12545781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).