(2S)-4-cyclohepta-1,3,6-trien-1-yl-2-hydroxybutanenitrile

C11H13NO — CID 143918727

IUPAC(2S)-4-cyclohepta-1,3,6-trien-1-yl-2-hydroxybutanenitrile
SMILESN#C[C@@H](O)CCC1=CC=CCC=C1
InChIInChI=1S/C11H13NO/c12-9-11(13)8-7-10-5-3-1-2-4-6-10/h1,3-6,11,13H,2,7-8H2/t11-/m0/s1
InChIKeyRTDCUHDPYPBATN-NSHDSACASA-N
MW175.23 g/mol
LogP2.09
Rot. Bonds3

About (2S)-4-cyclohepta-1,3,6-trien-1-yl-2-hydroxybutanenitrile

(2S)-4-cyclohepta-1,3,6-trien-1-yl-2-hydroxybutanenitrile (PubChem CID 143918727) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is (2S)-4-cyclohepta-1,3,6-trien-1-yl-2-hydroxybutanenitrile.

Molecular Properties

Compound Name(2S)-4-cyclohepta-1,3,6-trien-1-yl-2-hydroxybutanenitrile
PubChem CID143918727
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name(2S)-4-cyclohepta-1,3,6-trien-1-yl-2-hydroxybutanenitrile
SMILESN#C[C@@H](O)CCC1=CC=CCC=C1
InChIInChI=1S/C11H13NO/c12-9-11(13)8-7-10-5-3-1-2-4-6-10/h1,3-6,11,13H,2,7-8H2/t11-/m0/s1
InChIKeyRTDCUHDPYPBATN-NSHDSACASA-N
XLogP2.09
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Related Compounds

2-cyclohepta-1,3,6-trien-1-ylethanol
CID 142952915
4-cyclohepta-1,3,6-trien-1-ylbutanoic acid
CID 144999211
2-hydroxy-4-(2-hydroxyphenyl)butanenitrile
CID 19702741
1-(2-cyclohepta-1,6-dien-1-ylethyl)-3-(2-cyclohepta-1,3,6-trien-1-ylethyl)urea
CID 144833913
1-cyclohepta-1,3,6-trien-1-ylpropan-1-one
CID 123139786
cyclohepta-1,3,6-triene-1-carboxamide
CID 53421645
(2S)-2-hydroxypentanenitrile
CID 12548639
(2S)-2-hydroxypentanedinitrile
CID 98062050
1-(2-cyclohepta-1,6-dien-1-ylethyl)-3-(2-cyclohepta-1,3,6-trien-1-ylethyl)urea;molecular hydrogen;propane
CID 144833912
cyclohepta-1,3,6-trien-1-amine
CID 141371533
(3S)-3-(cyclohepta-1,3,6-trien-1-ylmethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 143132369
N-(cyclohepta-1,3,6-trien-1-ylmethyl)formamide;1-N,4-N-dimethylhexane-1,4-diamine
CID 143176502

Frequently Asked Questions

What is the IUPAC name of (2S)-4-cyclohepta-1,3,6-trien-1-yl-2-hydroxybutanenitrile?
The IUPAC name of (2S)-4-cyclohepta-1,3,6-trien-1-yl-2-hydroxybutanenitrile (CID 143918727) is (2S)-4-cyclohepta-1,3,6-trien-1-yl-2-hydroxybutanenitrile.
What is the SMILES notation for (2S)-4-cyclohepta-1,3,6-trien-1-yl-2-hydroxybutanenitrile?
The canonical SMILES for (2S)-4-cyclohepta-1,3,6-trien-1-yl-2-hydroxybutanenitrile is N#C[C@@H](O)CCC1=CC=CCC=C1.
What is the InChIKey of (2S)-4-cyclohepta-1,3,6-trien-1-yl-2-hydroxybutanenitrile?
The InChIKey is RTDCUHDPYPBATN-NSHDSACASA-N. The full InChI is InChI=1S/C11H13NO/c12-9-11(13)8-7-10-5-3-1-2-4-6-10/h1,3-6,11,13H,2,7-8H2/t11-/m0/s1.
What are the key properties of (2S)-4-cyclohepta-1,3,6-trien-1-yl-2-hydroxybutanenitrile?
(2S)-4-cyclohepta-1,3,6-trien-1-yl-2-hydroxybutanenitrile has a molecular weight of 175.23 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-cyclohepta-1,3,6-trien-1-yl-2-hydroxybutanenitrile is sourced from PubChem (CID 143918727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).