(2R,2aR,7aR)-7a-hydroxy-1,2,2a,7-tetrahydrocyclobuta[a]indene-2-carbonitrile

C12H11NO — CID 10241516

IUPAC(2R,2aR,7aR)-7a-hydroxy-1,2,2a,7-tetrahydrocyclobuta[a]indene-2-carbonitrile
SMILESN#C[C@@H]1C[C@@]2(O)Cc3ccccc3[C@@H]12
InChIInChI=1S/C12H11NO/c13-7-9-6-12(14)5-8-3-1-2-4-10(8)11(9)12/h1-4,9,11,14H,5-6H2/t9-,11+,12-/m0/s1
InChIKeyIYQDMOAQNVFCPZ-WCQGTBRESA-N
MW185.23 g/mol
LogP1.60
Rot. Bonds

About (2R,2aR,7aR)-7a-hydroxy-1,2,2a,7-tetrahydrocyclobuta[a]indene-2-carbonitrile

(2R,2aR,7aR)-7a-hydroxy-1,2,2a,7-tetrahydrocyclobuta[a]indene-2-carbonitrile (PubChem CID 10241516) has the molecular formula C12H11NO and a molecular weight of 185.23 g/mol. Its IUPAC name is (2R,2aR,7aR)-7a-hydroxy-1,2,2a,7-tetrahydrocyclobuta[a]indene-2-carbonitrile.

Molecular Properties

Compound Name(2R,2aR,7aR)-7a-hydroxy-1,2,2a,7-tetrahydrocyclobuta[a]indene-2-carbonitrile
PubChem CID10241516
Molecular FormulaC12H11NO
Molecular Weight185.23 g/mol
Exact Mass185.08
IUPAC Name(2R,2aR,7aR)-7a-hydroxy-1,2,2a,7-tetrahydrocyclobuta[a]indene-2-carbonitrile
SMILESN#C[C@@H]1C[C@@]2(O)Cc3ccccc3[C@@H]12
InChIInChI=1S/C12H11NO/c13-7-9-6-12(14)5-8-3-1-2-4-10(8)11(9)12/h1-4,9,11,14H,5-6H2/t9-,11+,12-/m0/s1
InChIKeyIYQDMOAQNVFCPZ-WCQGTBRESA-N
XLogP1.60
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,2aR,7aR)-7a-hydroxy-1,2,2a,7-tetrahydrocyclobuta[a]indene-2-carbonitrile?
The IUPAC name of (2R,2aR,7aR)-7a-hydroxy-1,2,2a,7-tetrahydrocyclobuta[a]indene-2-carbonitrile (CID 10241516) is (2R,2aR,7aR)-7a-hydroxy-1,2,2a,7-tetrahydrocyclobuta[a]indene-2-carbonitrile.
What is the SMILES notation for (2R,2aR,7aR)-7a-hydroxy-1,2,2a,7-tetrahydrocyclobuta[a]indene-2-carbonitrile?
The canonical SMILES for (2R,2aR,7aR)-7a-hydroxy-1,2,2a,7-tetrahydrocyclobuta[a]indene-2-carbonitrile is N#C[C@@H]1C[C@@]2(O)Cc3ccccc3[C@@H]12.
What is the InChIKey of (2R,2aR,7aR)-7a-hydroxy-1,2,2a,7-tetrahydrocyclobuta[a]indene-2-carbonitrile?
The InChIKey is IYQDMOAQNVFCPZ-WCQGTBRESA-N. The full InChI is InChI=1S/C12H11NO/c13-7-9-6-12(14)5-8-3-1-2-4-10(8)11(9)12/h1-4,9,11,14H,5-6H2/t9-,11+,12-/m0/s1.
What are the key properties of (2R,2aR,7aR)-7a-hydroxy-1,2,2a,7-tetrahydrocyclobuta[a]indene-2-carbonitrile?
(2R,2aR,7aR)-7a-hydroxy-1,2,2a,7-tetrahydrocyclobuta[a]indene-2-carbonitrile has a molecular weight of 185.23 g/mol, XLogP of 1.60, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,2aR,7aR)-7a-hydroxy-1,2,2a,7-tetrahydrocyclobuta[a]indene-2-carbonitrile is sourced from PubChem (CID 10241516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).