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

C9H13NO — CID 130909468

IUPAC(1R,2R,4S)-2-isocyanato-2-methylbicyclo[2.2.1]heptane
SMILESC[C@@]1(N=C=O)C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C9H13NO/c1-9(10-6-11)5-7-2-3-8(9)4-7/h7-8H,2-5H2,1H3/t7-,8+,9+/m0/s1
InChIKeyIHHOJXKHHSUVKC-DJLDLDEBSA-N
MW151.21 g/mol
LogP1.90
Rot. Bonds1

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

(1R,2R,4S)-2-isocyanato-2-methylbicyclo[2.2.1]heptane (PubChem CID 130909468) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is (1R,2R,4S)-2-isocyanato-2-methylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,2R,4S)-2-isocyanato-2-methylbicyclo[2.2.1]heptane
PubChem CID130909468
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name(1R,2R,4S)-2-isocyanato-2-methylbicyclo[2.2.1]heptane
SMILESC[C@@]1(N=C=O)C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C9H13NO/c1-9(10-6-11)5-7-2-3-8(9)4-7/h7-8H,2-5H2,1H3/t7-,8+,9+/m0/s1
InChIKeyIHHOJXKHHSUVKC-DJLDLDEBSA-N
XLogP1.90
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.90
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,2R,4S)-2-isocyanato-2-methylbicyclo[2.2.1]heptane?
The IUPAC name of (1R,2R,4S)-2-isocyanato-2-methylbicyclo[2.2.1]heptane (CID 130909468) is (1R,2R,4S)-2-isocyanato-2-methylbicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,2R,4S)-2-isocyanato-2-methylbicyclo[2.2.1]heptane?
The canonical SMILES for (1R,2R,4S)-2-isocyanato-2-methylbicyclo[2.2.1]heptane is C[C@@]1(N=C=O)C[C@H]2CC[C@@H]1C2.
What is the InChIKey of (1R,2R,4S)-2-isocyanato-2-methylbicyclo[2.2.1]heptane?
The InChIKey is IHHOJXKHHSUVKC-DJLDLDEBSA-N. The full InChI is InChI=1S/C9H13NO/c1-9(10-6-11)5-7-2-3-8(9)4-7/h7-8H,2-5H2,1H3/t7-,8+,9+/m0/s1.
What are the key properties of (1R,2R,4S)-2-isocyanato-2-methylbicyclo[2.2.1]heptane?
(1R,2R,4S)-2-isocyanato-2-methylbicyclo[2.2.1]heptane has a molecular weight of 151.21 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-isocyanato-2-methylbicyclo[2.2.1]heptane is sourced from PubChem (CID 130909468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).