(1S,2S,4R)-1-methyl-5-oxobicyclo[2.2.1]heptane-2-carbonitrile

C9H11NO — CID 11804929

IUPAC(1S,2S,4R)-1-methyl-5-oxobicyclo[2.2.1]heptane-2-carbonitrile
SMILESC[C@]12CC(=O)[C@H](C[C@@H]1C#N)C2
InChIInChI=1S/C9H11NO/c1-9-3-6(8(11)4-9)2-7(9)5-10/h6-7H,2-4H2,1H3/t6-,7-,9+/m1/s1
InChIKeySTDQRJMOLDGZGK-BHNWBGBOSA-N
MW149.19 g/mol
LogP1.52
Rot. Bonds

About (1S,2S,4R)-1-methyl-5-oxobicyclo[2.2.1]heptane-2-carbonitrile

(1S,2S,4R)-1-methyl-5-oxobicyclo[2.2.1]heptane-2-carbonitrile (PubChem CID 11804929) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is (1S,2S,4R)-1-methyl-5-oxobicyclo[2.2.1]heptane-2-carbonitrile.

Molecular Properties

Compound Name(1S,2S,4R)-1-methyl-5-oxobicyclo[2.2.1]heptane-2-carbonitrile
PubChem CID11804929
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name(1S,2S,4R)-1-methyl-5-oxobicyclo[2.2.1]heptane-2-carbonitrile
SMILESC[C@]12CC(=O)[C@H](C[C@@H]1C#N)C2
InChIInChI=1S/C9H11NO/c1-9-3-6(8(11)4-9)2-7(9)5-10/h6-7H,2-4H2,1H3/t6-,7-,9+/m1/s1
InChIKeySTDQRJMOLDGZGK-BHNWBGBOSA-N
XLogP1.52
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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2,2-difluorocyclopropane-1-carbonitrile
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4,4-dimethylpyrrolidine-3-carbonitrile
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CID 12987245
(1S,3R,6S,7R,8S)-1,3-dimethyl-2,5-dioxotricyclo[4.3.1.03,7]decane-8-carbonitrile
CID 177487888
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CID 14357181
5,5-dimethyl-2-oxooxane-3-carbonitrile
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(1R,5S)-1,5-dimethyl-4-oxo-8-oxabicyclo[3.2.1]oct-2-ene-6-carbonitrile
CID 11052196
(1S,3S,4aS,8aS)-4a-hydroxy-8a-methyl-6-oxo-3-prop-1-en-2-yl-2,3,4,5,7,8-hexahydro-1H-naphthalene-1-carbonitrile
CID 125113976
2-oxoadamantane-1-carbonitrile
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3-chloro-3-methyl-2-oxospiro[3.3]heptane-6-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-1-methyl-5-oxobicyclo[2.2.1]heptane-2-carbonitrile?
The IUPAC name of (1S,2S,4R)-1-methyl-5-oxobicyclo[2.2.1]heptane-2-carbonitrile (CID 11804929) is (1S,2S,4R)-1-methyl-5-oxobicyclo[2.2.1]heptane-2-carbonitrile.
What is the SMILES notation for (1S,2S,4R)-1-methyl-5-oxobicyclo[2.2.1]heptane-2-carbonitrile?
The canonical SMILES for (1S,2S,4R)-1-methyl-5-oxobicyclo[2.2.1]heptane-2-carbonitrile is C[C@]12CC(=O)[C@H](C[C@@H]1C#N)C2.
What is the InChIKey of (1S,2S,4R)-1-methyl-5-oxobicyclo[2.2.1]heptane-2-carbonitrile?
The InChIKey is STDQRJMOLDGZGK-BHNWBGBOSA-N. The full InChI is InChI=1S/C9H11NO/c1-9-3-6(8(11)4-9)2-7(9)5-10/h6-7H,2-4H2,1H3/t6-,7-,9+/m1/s1.
What are the key properties of (1S,2S,4R)-1-methyl-5-oxobicyclo[2.2.1]heptane-2-carbonitrile?
(1S,2S,4R)-1-methyl-5-oxobicyclo[2.2.1]heptane-2-carbonitrile has a molecular weight of 149.19 g/mol, XLogP of 1.52, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-1-methyl-5-oxobicyclo[2.2.1]heptane-2-carbonitrile is sourced from PubChem (CID 11804929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).