1-bromo-4-isocyanatocyclohexane

C7H10BrNO — CID 154297298

IUPAC1-bromo-4-isocyanatocyclohexane
SMILESO=C=NC1CCC(Br)CC1
InChIInChI=1S/C7H10BrNO/c8-6-1-3-7(4-2-6)9-5-10/h6-7H,1-4H2
InChIKeyBFWKSEOJRXSZDR-UHFFFAOYSA-N
MW204.07 g/mol
LogP2.03
Rot. Bonds1

About 1-bromo-4-isocyanatocyclohexane

1-bromo-4-isocyanatocyclohexane (PubChem CID 154297298) has the molecular formula C7H10BrNO and a molecular weight of 204.07 g/mol. Its IUPAC name is 1-bromo-4-isocyanatocyclohexane.

Molecular Properties

Compound Name1-bromo-4-isocyanatocyclohexane
PubChem CID154297298
Molecular FormulaC7H10BrNO
Molecular Weight204.07 g/mol
Exact Mass202.99
IUPAC Name1-bromo-4-isocyanatocyclohexane
SMILESO=C=NC1CCC(Br)CC1
InChIInChI=1S/C7H10BrNO/c8-6-1-3-7(4-2-6)9-5-10/h6-7H,1-4H2
InChIKeyBFWKSEOJRXSZDR-UHFFFAOYSA-N
XLogP2.03
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.07
LogP ≤ 52.03
H-Bond Donors ≤ 50
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': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-isocyanatocyclohexane?
The IUPAC name of 1-bromo-4-isocyanatocyclohexane (CID 154297298) is 1-bromo-4-isocyanatocyclohexane.
What is the SMILES notation for 1-bromo-4-isocyanatocyclohexane?
The canonical SMILES for 1-bromo-4-isocyanatocyclohexane is O=C=NC1CCC(Br)CC1.
What is the InChIKey of 1-bromo-4-isocyanatocyclohexane?
The InChIKey is BFWKSEOJRXSZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrNO/c8-6-1-3-7(4-2-6)9-5-10/h6-7H,1-4H2.
What are the key properties of 1-bromo-4-isocyanatocyclohexane?
1-bromo-4-isocyanatocyclohexane has a molecular weight of 204.07 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-isocyanatocyclohexane is sourced from PubChem (CID 154297298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).