(1R,2S,4S)-3,3-dimethylbicyclo[2.2.1]heptane-2-carbonitrile

C10H15N — CID 166525664

IUPAC(1R,2S,4S)-3,3-dimethylbicyclo[2.2.1]heptane-2-carbonitrile
SMILESCC1(C)[C@H]2CC[C@H](C2)[C@@H]1C#N
InChIInChI=1S/C10H15N/c1-10(2)8-4-3-7(5-8)9(10)6-11/h7-9H,3-5H2,1-2H3/t7-,8+,9+/m1/s1
InChIKeyIGZGFYFRBJQUCR-VGMNWLOBSA-N
MW149.24 g/mol
LogP2.58
Rot. Bonds

About (1R,2S,4S)-3,3-dimethylbicyclo[2.2.1]heptane-2-carbonitrile

(1R,2S,4S)-3,3-dimethylbicyclo[2.2.1]heptane-2-carbonitrile (PubChem CID 166525664) has the molecular formula C10H15N and a molecular weight of 149.24 g/mol. Its IUPAC name is (1R,2S,4S)-3,3-dimethylbicyclo[2.2.1]heptane-2-carbonitrile.

Molecular Properties

Compound Name(1R,2S,4S)-3,3-dimethylbicyclo[2.2.1]heptane-2-carbonitrile
PubChem CID166525664
Molecular FormulaC10H15N
Molecular Weight149.24 g/mol
Exact Mass149.12
IUPAC Name(1R,2S,4S)-3,3-dimethylbicyclo[2.2.1]heptane-2-carbonitrile
SMILESCC1(C)[C@H]2CC[C@H](C2)[C@@H]1C#N
InChIInChI=1S/C10H15N/c1-10(2)8-4-3-7(5-8)9(10)6-11/h7-9H,3-5H2,1-2H3/t7-,8+,9+/m1/s1
InChIKeyIGZGFYFRBJQUCR-VGMNWLOBSA-N
XLogP2.58
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.24
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-3,3-dimethylbicyclo[2.2.1]heptane-2-carbonitrile?
The IUPAC name of (1R,2S,4S)-3,3-dimethylbicyclo[2.2.1]heptane-2-carbonitrile (CID 166525664) is (1R,2S,4S)-3,3-dimethylbicyclo[2.2.1]heptane-2-carbonitrile.
What is the SMILES notation for (1R,2S,4S)-3,3-dimethylbicyclo[2.2.1]heptane-2-carbonitrile?
The canonical SMILES for (1R,2S,4S)-3,3-dimethylbicyclo[2.2.1]heptane-2-carbonitrile is CC1(C)[C@H]2CC[C@H](C2)[C@@H]1C#N.
What is the InChIKey of (1R,2S,4S)-3,3-dimethylbicyclo[2.2.1]heptane-2-carbonitrile?
The InChIKey is IGZGFYFRBJQUCR-VGMNWLOBSA-N. The full InChI is InChI=1S/C10H15N/c1-10(2)8-4-3-7(5-8)9(10)6-11/h7-9H,3-5H2,1-2H3/t7-,8+,9+/m1/s1.
What are the key properties of (1R,2S,4S)-3,3-dimethylbicyclo[2.2.1]heptane-2-carbonitrile?
(1R,2S,4S)-3,3-dimethylbicyclo[2.2.1]heptane-2-carbonitrile has a molecular weight of 149.24 g/mol, XLogP of 2.58, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-3,3-dimethylbicyclo[2.2.1]heptane-2-carbonitrile is sourced from PubChem (CID 166525664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).