(1S,4R)-2,3-bis(isocyanatomethyl)bicyclo[2.2.1]heptane

C11H14N2O2 — CID 10899769

IUPAC(1S,4R)-2,3-bis(isocyanatomethyl)bicyclo[2.2.1]heptane
SMILESO=C=NCC1C(CN=C=O)[C@H]2CC[C@@H]1C2
InChIInChI=1S/C11H14N2O2/c14-6-12-4-10-8-1-2-9(3-8)11(10)5-13-7-15/h8-11H,1-5H2/t8-,9+,10?,11?
InChIKeyRBZIERZUJPGNBM-IXBNRNDTSA-N
MW206.24 g/mol
LogP1.32
Rot. Bonds4

About (1S,4R)-2,3-bis(isocyanatomethyl)bicyclo[2.2.1]heptane

(1S,4R)-2,3-bis(isocyanatomethyl)bicyclo[2.2.1]heptane (PubChem CID 10899769) has the molecular formula C11H14N2O2 and a molecular weight of 206.24 g/mol. Its IUPAC name is (1S,4R)-2,3-bis(isocyanatomethyl)bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4R)-2,3-bis(isocyanatomethyl)bicyclo[2.2.1]heptane
PubChem CID10899769
Molecular FormulaC11H14N2O2
Molecular Weight206.24 g/mol
Exact Mass206.11
IUPAC Name(1S,4R)-2,3-bis(isocyanatomethyl)bicyclo[2.2.1]heptane
SMILESO=C=NCC1C(CN=C=O)[C@H]2CC[C@@H]1C2
InChIInChI=1S/C11H14N2O2/c14-6-12-4-10-8-1-2-9(3-8)11(10)5-13-7-15/h8-11H,1-5H2/t8-,9+,10?,11?
InChIKeyRBZIERZUJPGNBM-IXBNRNDTSA-N
XLogP1.32
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.32
H-Bond Donors ≤ 50
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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Related Compounds

8,9-bis(isocyanatomethyl)tricyclo[5.2.1.02,6]decane
CID 54529582
7-(2-isocyanatoethyl)-2-(isocyanatomethyl)bicyclo[2.2.1]heptane
CID 129294169
trans-(1R,3R)-1,3-bis(isocyanatomethyl)cyclohexane
CID 87195035
cis-(1S,3R)-1,3-bis(isocyanatomethyl)cyclohexane
CID 86638773
trans-(1S,3S)-1,3-bis(isocyanatomethyl)cyclohexane
CID 86638774
2-isocyanato-5-(isocyanatomethyl)bicyclo[2.2.1]heptane
CID 154977534
3-isocyanato-5-(isocyanatomethyl)tricyclo[2.2.1.02,6]heptane
CID 45098650
2,7-bis(2-isocyanatoethyl)bicyclo[2.2.1]heptane
CID 146356453
1-(isocyanatomethyl)-3-(nitrosomethyl)cyclohexane
CID 134350414
2,5-bis(isocyanatomethyl)-3-(3-isocyanopropyl)bicyclo[2.2.1]heptane
CID 151111449
2-(2-isocyanatoethyl)-3,5-bis(isocyanatomethyl)-6-(3-isocyanatopropyl)bicyclo[2.2.1]heptane
CID 175344345
isocyanatomethylcyclohexane;isocyanic acid
CID 139385004

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-2,3-bis(isocyanatomethyl)bicyclo[2.2.1]heptane?
The IUPAC name of (1S,4R)-2,3-bis(isocyanatomethyl)bicyclo[2.2.1]heptane (CID 10899769) is (1S,4R)-2,3-bis(isocyanatomethyl)bicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4R)-2,3-bis(isocyanatomethyl)bicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4R)-2,3-bis(isocyanatomethyl)bicyclo[2.2.1]heptane is O=C=NCC1C(CN=C=O)[C@H]2CC[C@@H]1C2.
What is the InChIKey of (1S,4R)-2,3-bis(isocyanatomethyl)bicyclo[2.2.1]heptane?
The InChIKey is RBZIERZUJPGNBM-IXBNRNDTSA-N. The full InChI is InChI=1S/C11H14N2O2/c14-6-12-4-10-8-1-2-9(3-8)11(10)5-13-7-15/h8-11H,1-5H2/t8-,9+,10?,11?.
What are the key properties of (1S,4R)-2,3-bis(isocyanatomethyl)bicyclo[2.2.1]heptane?
(1S,4R)-2,3-bis(isocyanatomethyl)bicyclo[2.2.1]heptane has a molecular weight of 206.24 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-2,3-bis(isocyanatomethyl)bicyclo[2.2.1]heptane is sourced from PubChem (CID 10899769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).