(E)-but-2-enoic acid;(NZ)-N-(2-chlorocyclohexylidene)hydroxylamine

C10H16ClNO3 — CID 88816858

IUPAC(E)-but-2-enoic acid;(NZ)-N-(2-chlorocyclohexylidene)hydroxylamine
SMILESC/C=C/C(=O)O.O/N=C1/CCCCC1Cl
InChIInChI=1S/C6H10ClNO.C4H6O2/c7-5-3-1-2-4-6(5)8-9;1-2-3-4(5)6/h5,9H,1-4H2;2-3H,1H3,(H,5,6)/b8-6-;3-2+
InChIKeyZGDLIIBBNLOUAA-VCJUNSTFSA-N
MW233.69 g/mol
LogP2.65
Rot. Bonds1

About (E)-but-2-enoic acid;(NZ)-N-(2-chlorocyclohexylidene)hydroxylamine

(E)-but-2-enoic acid;(NZ)-N-(2-chlorocyclohexylidene)hydroxylamine (PubChem CID 88816858) has the molecular formula C10H16ClNO3 and a molecular weight of 233.69 g/mol. Its IUPAC name is (E)-but-2-enoic acid;(NZ)-N-(2-chlorocyclohexylidene)hydroxylamine.

Molecular Properties

Compound Name(E)-but-2-enoic acid;(NZ)-N-(2-chlorocyclohexylidene)hydroxylamine
PubChem CID88816858
Molecular FormulaC10H16ClNO3
Molecular Weight233.69 g/mol
Exact Mass233.08
IUPAC Name(E)-but-2-enoic acid;(NZ)-N-(2-chlorocyclohexylidene)hydroxylamine
SMILESC/C=C/C(=O)O.O/N=C1/CCCCC1Cl
InChIInChI=1S/C6H10ClNO.C4H6O2/c7-5-3-1-2-4-6(5)8-9;1-2-3-4(5)6/h5,9H,1-4H2;2-3H,1H3,(H,5,6)/b8-6-;3-2+
InChIKeyZGDLIIBBNLOUAA-VCJUNSTFSA-N
XLogP2.65
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.69
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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 (E)-but-2-enoic acid;(NZ)-N-(2-chlorocyclohexylidene)hydroxylamine?
The IUPAC name of (E)-but-2-enoic acid;(NZ)-N-(2-chlorocyclohexylidene)hydroxylamine (CID 88816858) is (E)-but-2-enoic acid;(NZ)-N-(2-chlorocyclohexylidene)hydroxylamine.
What is the SMILES notation for (E)-but-2-enoic acid;(NZ)-N-(2-chlorocyclohexylidene)hydroxylamine?
The canonical SMILES for (E)-but-2-enoic acid;(NZ)-N-(2-chlorocyclohexylidene)hydroxylamine is C/C=C/C(=O)O.O/N=C1/CCCCC1Cl.
What is the InChIKey of (E)-but-2-enoic acid;(NZ)-N-(2-chlorocyclohexylidene)hydroxylamine?
The InChIKey is ZGDLIIBBNLOUAA-VCJUNSTFSA-N. The full InChI is InChI=1S/C6H10ClNO.C4H6O2/c7-5-3-1-2-4-6(5)8-9;1-2-3-4(5)6/h5,9H,1-4H2;2-3H,1H3,(H,5,6)/b8-6-;3-2+.
What are the key properties of (E)-but-2-enoic acid;(NZ)-N-(2-chlorocyclohexylidene)hydroxylamine?
(E)-but-2-enoic acid;(NZ)-N-(2-chlorocyclohexylidene)hydroxylamine has a molecular weight of 233.69 g/mol, XLogP of 2.65, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enoic acid;(NZ)-N-(2-chlorocyclohexylidene)hydroxylamine is sourced from PubChem (CID 88816858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).