[(2-chlorocyclohexylidene)amino] butanoate

C10H16ClNO2 — CID 88817376

IUPAC[(2-chlorocyclohexylidene)amino] butanoate
SMILESCCCC(=O)ON=C1CCCCC1Cl
InChIInChI=1S/C10H16ClNO2/c1-2-5-10(13)14-12-9-7-4-3-6-8(9)11/h8H,2-7H2,1H3
InChIKeyVACUVHBFYZNWTA-UHFFFAOYSA-N
MW217.70 g/mol
LogP2.87
Rot. Bonds3

About [(2-chlorocyclohexylidene)amino] butanoate

[(2-chlorocyclohexylidene)amino] butanoate (PubChem CID 88817376) has the molecular formula C10H16ClNO2 and a molecular weight of 217.70 g/mol. Its IUPAC name is [(2-chlorocyclohexylidene)amino] butanoate.

Molecular Properties

Compound Name[(2-chlorocyclohexylidene)amino] butanoate
PubChem CID88817376
Molecular FormulaC10H16ClNO2
Molecular Weight217.70 g/mol
Exact Mass217.09
IUPAC Name[(2-chlorocyclohexylidene)amino] butanoate
SMILESCCCC(=O)ON=C1CCCCC1Cl
InChIInChI=1S/C10H16ClNO2/c1-2-5-10(13)14-12-9-7-4-3-6-8(9)11/h8H,2-7H2,1H3
InChIKeyVACUVHBFYZNWTA-UHFFFAOYSA-N
XLogP2.87
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.70
LogP ≤ 52.87
H-Bond Donors ≤ 50
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': 'oxime_2', '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 [(2-chlorocyclohexylidene)amino] butanoate?
The IUPAC name of [(2-chlorocyclohexylidene)amino] butanoate (CID 88817376) is [(2-chlorocyclohexylidene)amino] butanoate.
What is the SMILES notation for [(2-chlorocyclohexylidene)amino] butanoate?
The canonical SMILES for [(2-chlorocyclohexylidene)amino] butanoate is CCCC(=O)ON=C1CCCCC1Cl.
What is the InChIKey of [(2-chlorocyclohexylidene)amino] butanoate?
The InChIKey is VACUVHBFYZNWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClNO2/c1-2-5-10(13)14-12-9-7-4-3-6-8(9)11/h8H,2-7H2,1H3.
What are the key properties of [(2-chlorocyclohexylidene)amino] butanoate?
[(2-chlorocyclohexylidene)amino] butanoate has a molecular weight of 217.70 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-chlorocyclohexylidene)amino] butanoate is sourced from PubChem (CID 88817376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).