4-[(3,5-dibromo-2-isocyanatophenyl)methylamino]cyclohexan-1-ol

C14H16Br2N2O2 — CID 169352114

IUPAC4-[(3,5-dibromo-2-isocyanatophenyl)methylamino]cyclohexan-1-ol
SMILESO=C=Nc1c(Br)cc(Br)cc1CNC1CCC(O)CC1
InChIInChI=1S/C14H16Br2N2O2/c15-10-5-9(14(18-8-19)13(16)6-10)7-17-11-1-3-12(20)4-2-11/h5-6,11-12,17,20H,1-4,7H2
InChIKeyJQJXEVHFLPTJJL-UHFFFAOYSA-N
MW404.10 g/mol
LogP3.57
Rot. Bonds4

About 4-[(3,5-dibromo-2-isocyanatophenyl)methylamino]cyclohexan-1-ol

4-[(3,5-dibromo-2-isocyanatophenyl)methylamino]cyclohexan-1-ol (PubChem CID 169352114) has the molecular formula C14H16Br2N2O2 and a molecular weight of 404.10 g/mol. Its IUPAC name is 4-[(3,5-dibromo-2-isocyanatophenyl)methylamino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[(3,5-dibromo-2-isocyanatophenyl)methylamino]cyclohexan-1-ol
PubChem CID169352114
Molecular FormulaC14H16Br2N2O2
Molecular Weight404.10 g/mol
Exact Mass401.96
IUPAC Name4-[(3,5-dibromo-2-isocyanatophenyl)methylamino]cyclohexan-1-ol
SMILESO=C=Nc1c(Br)cc(Br)cc1CNC1CCC(O)CC1
InChIInChI=1S/C14H16Br2N2O2/c15-10-5-9(14(18-8-19)13(16)6-10)7-17-11-1-3-12(20)4-2-11/h5-6,11-12,17,20H,1-4,7H2
InChIKeyJQJXEVHFLPTJJL-UHFFFAOYSA-N
XLogP3.57
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.10
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 4-[(3,5-dibromo-2-isocyanatophenyl)methylamino]cyclohexan-1-ol?
The IUPAC name of 4-[(3,5-dibromo-2-isocyanatophenyl)methylamino]cyclohexan-1-ol (CID 169352114) is 4-[(3,5-dibromo-2-isocyanatophenyl)methylamino]cyclohexan-1-ol.
What is the SMILES notation for 4-[(3,5-dibromo-2-isocyanatophenyl)methylamino]cyclohexan-1-ol?
The canonical SMILES for 4-[(3,5-dibromo-2-isocyanatophenyl)methylamino]cyclohexan-1-ol is O=C=Nc1c(Br)cc(Br)cc1CNC1CCC(O)CC1.
What is the InChIKey of 4-[(3,5-dibromo-2-isocyanatophenyl)methylamino]cyclohexan-1-ol?
The InChIKey is JQJXEVHFLPTJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Br2N2O2/c15-10-5-9(14(18-8-19)13(16)6-10)7-17-11-1-3-12(20)4-2-11/h5-6,11-12,17,20H,1-4,7H2.
What are the key properties of 4-[(3,5-dibromo-2-isocyanatophenyl)methylamino]cyclohexan-1-ol?
4-[(3,5-dibromo-2-isocyanatophenyl)methylamino]cyclohexan-1-ol has a molecular weight of 404.10 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dibromo-2-isocyanatophenyl)methylamino]cyclohexan-1-ol is sourced from PubChem (CID 169352114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).