(1S,3R)-tetracyclo[3.3.1.13,7.01,3]decane-5-carbonitrile

C11H13N — CID 122366857

IUPAC(1S,3R)-tetracyclo[3.3.1.13,7.01,3]decane-5-carbonitrile
SMILESN#CC12CC3C[C@]4(C1)C[C@@]4(C3)C2
InChIInChI=1S/C11H13N/c12-7-9-1-8-2-10(4-9)6-11(10,3-8)5-9/h8H,1-6H2/t8?,9?,10-,11+
InChIKeyKTXBGPGYWQAZAS-HWACXVBKSA-N
MW159.23 g/mol
LogP2.48
Rot. Bonds

About (1S,3R)-tetracyclo[3.3.1.13,7.01,3]decane-5-carbonitrile

(1S,3R)-tetracyclo[3.3.1.13,7.01,3]decane-5-carbonitrile (PubChem CID 122366857) has the molecular formula C11H13N and a molecular weight of 159.23 g/mol. Its IUPAC name is (1S,3R)-tetracyclo[3.3.1.13,7.01,3]decane-5-carbonitrile.

Molecular Properties

Compound Name(1S,3R)-tetracyclo[3.3.1.13,7.01,3]decane-5-carbonitrile
PubChem CID122366857
Molecular FormulaC11H13N
Molecular Weight159.23 g/mol
Exact Mass159.10
IUPAC Name(1S,3R)-tetracyclo[3.3.1.13,7.01,3]decane-5-carbonitrile
SMILESN#CC12CC3C[C@]4(C1)C[C@@]4(C3)C2
InChIInChI=1S/C11H13N/c12-7-9-1-8-2-10(4-9)6-11(10,3-8)5-9/h8H,1-6H2/t8?,9?,10-,11+
InChIKeyKTXBGPGYWQAZAS-HWACXVBKSA-N
XLogP2.48
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 517818
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3-(3-cyano-5-methyl-1-adamantyl)-2-methylbut-2-enoic acid
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3-acetyladamantane-1-carbonitrile
CID 15744497
6-methyltricyclo[4.3.1.13,8]undecane-3-carbonitrile
CID 91294602
1,3-dibromo-5-(3,5-dibromo-1-adamantyl)adamantane
CID 15650121
N-(3,5-dicyano-1-adamantyl)-2-fluoro-2-methylbutanamide
CID 21063654
3-[3-cyano-5-(hydroxymethyl)-1-adamantyl]-2-methylbut-2-enoic acid
CID 68908888
(3-cyano-5-methyl-1-adamantyl) 2-methylprop-2-enoate
CID 66766721
3-(3,5-dimethyl-1-adamantyl)prop-2-ynenitrile
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CID 66766619

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-tetracyclo[3.3.1.13,7.01,3]decane-5-carbonitrile?
The IUPAC name of (1S,3R)-tetracyclo[3.3.1.13,7.01,3]decane-5-carbonitrile (CID 122366857) is (1S,3R)-tetracyclo[3.3.1.13,7.01,3]decane-5-carbonitrile.
What is the SMILES notation for (1S,3R)-tetracyclo[3.3.1.13,7.01,3]decane-5-carbonitrile?
The canonical SMILES for (1S,3R)-tetracyclo[3.3.1.13,7.01,3]decane-5-carbonitrile is N#CC12CC3C[C@]4(C1)C[C@@]4(C3)C2.
What is the InChIKey of (1S,3R)-tetracyclo[3.3.1.13,7.01,3]decane-5-carbonitrile?
The InChIKey is KTXBGPGYWQAZAS-HWACXVBKSA-N. The full InChI is InChI=1S/C11H13N/c12-7-9-1-8-2-10(4-9)6-11(10,3-8)5-9/h8H,1-6H2/t8?,9?,10-,11+.
What are the key properties of (1S,3R)-tetracyclo[3.3.1.13,7.01,3]decane-5-carbonitrile?
(1S,3R)-tetracyclo[3.3.1.13,7.01,3]decane-5-carbonitrile has a molecular weight of 159.23 g/mol, XLogP of 2.48, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-tetracyclo[3.3.1.13,7.01,3]decane-5-carbonitrile is sourced from PubChem (CID 122366857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).