(1R,2S,4S)-2-isocyanato-1,7,7-trimethylbicyclo[2.2.1]heptane

C11H17NO — CID 58899440

IUPAC(1R,2S,4S)-2-isocyanato-1,7,7-trimethylbicyclo[2.2.1]heptane
SMILESCC1(C)[C@H]2CC[C@@]1(C)[C@@H](N=C=O)C2
InChIInChI=1S/C11H17NO/c1-10(2)8-4-5-11(10,3)9(6-8)12-7-13/h8-9H,4-6H2,1-3H3/t8-,9-,11-/m0/s1
InChIKeyFBAAWFXZNSCIGK-QXEWZRGKSA-N
MW179.26 g/mol
LogP2.54
Rot. Bonds1

About (1R,2S,4S)-2-isocyanato-1,7,7-trimethylbicyclo[2.2.1]heptane

(1R,2S,4S)-2-isocyanato-1,7,7-trimethylbicyclo[2.2.1]heptane (PubChem CID 58899440) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is (1R,2S,4S)-2-isocyanato-1,7,7-trimethylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,2S,4S)-2-isocyanato-1,7,7-trimethylbicyclo[2.2.1]heptane
PubChem CID58899440
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name(1R,2S,4S)-2-isocyanato-1,7,7-trimethylbicyclo[2.2.1]heptane
SMILESCC1(C)[C@H]2CC[C@@]1(C)[C@@H](N=C=O)C2
InChIInChI=1S/C11H17NO/c1-10(2)8-4-5-11(10,3)9(6-8)12-7-13/h8-9H,4-6H2,1-3H3/t8-,9-,11-/m0/s1
InChIKeyFBAAWFXZNSCIGK-QXEWZRGKSA-N
XLogP2.54
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (1R,2S,4S)-2-isocyanato-1,7,7-trimethylbicyclo[2.2.1]heptane?
The IUPAC name of (1R,2S,4S)-2-isocyanato-1,7,7-trimethylbicyclo[2.2.1]heptane (CID 58899440) is (1R,2S,4S)-2-isocyanato-1,7,7-trimethylbicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,2S,4S)-2-isocyanato-1,7,7-trimethylbicyclo[2.2.1]heptane?
The canonical SMILES for (1R,2S,4S)-2-isocyanato-1,7,7-trimethylbicyclo[2.2.1]heptane is CC1(C)[C@H]2CC[C@@]1(C)[C@@H](N=C=O)C2.
What is the InChIKey of (1R,2S,4S)-2-isocyanato-1,7,7-trimethylbicyclo[2.2.1]heptane?
The InChIKey is FBAAWFXZNSCIGK-QXEWZRGKSA-N. The full InChI is InChI=1S/C11H17NO/c1-10(2)8-4-5-11(10,3)9(6-8)12-7-13/h8-9H,4-6H2,1-3H3/t8-,9-,11-/m0/s1.
What are the key properties of (1R,2S,4S)-2-isocyanato-1,7,7-trimethylbicyclo[2.2.1]heptane?
(1R,2S,4S)-2-isocyanato-1,7,7-trimethylbicyclo[2.2.1]heptane has a molecular weight of 179.26 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-2-isocyanato-1,7,7-trimethylbicyclo[2.2.1]heptane is sourced from PubChem (CID 58899440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).