5-chloro-5-ethoxy-2-isocyanatocyclohexa-1,3-diene

C9H10ClNO2 — CID 154002776

IUPAC5-chloro-5-ethoxy-2-isocyanatocyclohexa-1,3-diene
SMILESCCOC1(Cl)C=CC(N=C=O)=CC1
InChIInChI=1S/C9H10ClNO2/c1-2-13-9(10)5-3-8(4-6-9)11-7-12/h3-5H,2,6H2,1H3
InChIKeyPFHWZEBDXPFOQX-UHFFFAOYSA-N
MW199.64 g/mol
LogP2.14
Rot. Bonds3

About 5-chloro-5-ethoxy-2-isocyanatocyclohexa-1,3-diene

5-chloro-5-ethoxy-2-isocyanatocyclohexa-1,3-diene (PubChem CID 154002776) has the molecular formula C9H10ClNO2 and a molecular weight of 199.64 g/mol. Its IUPAC name is 5-chloro-5-ethoxy-2-isocyanatocyclohexa-1,3-diene.

Molecular Properties

Compound Name5-chloro-5-ethoxy-2-isocyanatocyclohexa-1,3-diene
PubChem CID154002776
Molecular FormulaC9H10ClNO2
Molecular Weight199.64 g/mol
Exact Mass199.04
IUPAC Name5-chloro-5-ethoxy-2-isocyanatocyclohexa-1,3-diene
SMILESCCOC1(Cl)C=CC(N=C=O)=CC1
InChIInChI=1S/C9H10ClNO2/c1-2-13-9(10)5-3-8(4-6-9)11-7-12/h3-5H,2,6H2,1H3
InChIKeyPFHWZEBDXPFOQX-UHFFFAOYSA-N
XLogP2.14
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.64
LogP ≤ 52.14
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': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-5-ethoxy-2-isocyanatocyclohexa-1,3-diene?
The IUPAC name of 5-chloro-5-ethoxy-2-isocyanatocyclohexa-1,3-diene (CID 154002776) is 5-chloro-5-ethoxy-2-isocyanatocyclohexa-1,3-diene.
What is the SMILES notation for 5-chloro-5-ethoxy-2-isocyanatocyclohexa-1,3-diene?
The canonical SMILES for 5-chloro-5-ethoxy-2-isocyanatocyclohexa-1,3-diene is CCOC1(Cl)C=CC(N=C=O)=CC1.
What is the InChIKey of 5-chloro-5-ethoxy-2-isocyanatocyclohexa-1,3-diene?
The InChIKey is PFHWZEBDXPFOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO2/c1-2-13-9(10)5-3-8(4-6-9)11-7-12/h3-5H,2,6H2,1H3.
What are the key properties of 5-chloro-5-ethoxy-2-isocyanatocyclohexa-1,3-diene?
5-chloro-5-ethoxy-2-isocyanatocyclohexa-1,3-diene has a molecular weight of 199.64 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-5-ethoxy-2-isocyanatocyclohexa-1,3-diene is sourced from PubChem (CID 154002776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).