(1Z,1R,2S)-2-ethyl-N-hydroxycyclohex-3-ene-1-carboximidoyl chloride

C9H14ClNO — CID 144595009

IUPAC(1Z,1R,2S)-2-ethyl-N-hydroxycyclohex-3-ene-1-carboximidoyl chloride
SMILESCC[C@H]1C=CCC[C@H]1/C(Cl)=N/O
InChIInChI=1S/C9H14ClNO/c1-2-7-5-3-4-6-8(7)9(10)11-12/h3,5,7-8,12H,2,4,6H2,1H3/b11-9-/t7-,8+/m0/s1
InChIKeyQIDJVGYCYNSIBR-IRLLCVJLSA-N
MW187.67 g/mol
LogP3.01
Rot. Bonds2

About (1Z,1R,2S)-2-ethyl-N-hydroxycyclohex-3-ene-1-carboximidoyl chloride

(1Z,1R,2S)-2-ethyl-N-hydroxycyclohex-3-ene-1-carboximidoyl chloride (PubChem CID 144595009) has the molecular formula C9H14ClNO and a molecular weight of 187.67 g/mol. Its IUPAC name is (1Z,1R,2S)-2-ethyl-N-hydroxycyclohex-3-ene-1-carboximidoyl chloride.

Molecular Properties

Compound Name(1Z,1R,2S)-2-ethyl-N-hydroxycyclohex-3-ene-1-carboximidoyl chloride
PubChem CID144595009
Molecular FormulaC9H14ClNO
Molecular Weight187.67 g/mol
Exact Mass187.08
IUPAC Name(1Z,1R,2S)-2-ethyl-N-hydroxycyclohex-3-ene-1-carboximidoyl chloride
SMILESCC[C@H]1C=CCC[C@H]1/C(Cl)=N/O
InChIInChI=1S/C9H14ClNO/c1-2-7-5-3-4-6-8(7)9(10)11-12/h3,5,7-8,12H,2,4,6H2,1H3/b11-9-/t7-,8+/m0/s1
InChIKeyQIDJVGYCYNSIBR-IRLLCVJLSA-N
XLogP3.01
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.67
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 (1Z,1R,2S)-2-ethyl-N-hydroxycyclohex-3-ene-1-carboximidoyl chloride?
The IUPAC name of (1Z,1R,2S)-2-ethyl-N-hydroxycyclohex-3-ene-1-carboximidoyl chloride (CID 144595009) is (1Z,1R,2S)-2-ethyl-N-hydroxycyclohex-3-ene-1-carboximidoyl chloride.
What is the SMILES notation for (1Z,1R,2S)-2-ethyl-N-hydroxycyclohex-3-ene-1-carboximidoyl chloride?
The canonical SMILES for (1Z,1R,2S)-2-ethyl-N-hydroxycyclohex-3-ene-1-carboximidoyl chloride is CC[C@H]1C=CCC[C@H]1/C(Cl)=N/O.
What is the InChIKey of (1Z,1R,2S)-2-ethyl-N-hydroxycyclohex-3-ene-1-carboximidoyl chloride?
The InChIKey is QIDJVGYCYNSIBR-IRLLCVJLSA-N. The full InChI is InChI=1S/C9H14ClNO/c1-2-7-5-3-4-6-8(7)9(10)11-12/h3,5,7-8,12H,2,4,6H2,1H3/b11-9-/t7-,8+/m0/s1.
What are the key properties of (1Z,1R,2S)-2-ethyl-N-hydroxycyclohex-3-ene-1-carboximidoyl chloride?
(1Z,1R,2S)-2-ethyl-N-hydroxycyclohex-3-ene-1-carboximidoyl chloride has a molecular weight of 187.67 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,1R,2S)-2-ethyl-N-hydroxycyclohex-3-ene-1-carboximidoyl chloride is sourced from PubChem (CID 144595009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).