(1S)-4-hydroxycyclohexa-2,4-diene-1-carbonitrile

C7H7NO — CID 118422939

IUPAC(1S)-4-hydroxycyclohexa-2,4-diene-1-carbonitrile
SMILESN#C[C@@H]1C=CC(O)=CC1
InChIInChI=1S/C7H7NO/c8-5-6-1-3-7(9)4-2-6/h1,3-4,6,9H,2H2/t6-/m1/s1
InChIKeyAUEAKEXBZLPZCU-ZCFIWIBFSA-N
MW121.14 g/mol
LogP1.53
Rot. Bonds

About (1S)-4-hydroxycyclohexa-2,4-diene-1-carbonitrile

(1S)-4-hydroxycyclohexa-2,4-diene-1-carbonitrile (PubChem CID 118422939) has the molecular formula C7H7NO and a molecular weight of 121.14 g/mol. Its IUPAC name is (1S)-4-hydroxycyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name(1S)-4-hydroxycyclohexa-2,4-diene-1-carbonitrile
PubChem CID118422939
Molecular FormulaC7H7NO
Molecular Weight121.14 g/mol
Exact Mass121.05
IUPAC Name(1S)-4-hydroxycyclohexa-2,4-diene-1-carbonitrile
SMILESN#C[C@@H]1C=CC(O)=CC1
InChIInChI=1S/C7H7NO/c8-5-6-1-3-7(9)4-2-6/h1,3-4,6,9H,2H2/t6-/m1/s1
InChIKeyAUEAKEXBZLPZCU-ZCFIWIBFSA-N
XLogP1.53
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.14
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-4-hydroxycyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of (1S)-4-hydroxycyclohexa-2,4-diene-1-carbonitrile (CID 118422939) is (1S)-4-hydroxycyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for (1S)-4-hydroxycyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for (1S)-4-hydroxycyclohexa-2,4-diene-1-carbonitrile is N#C[C@@H]1C=CC(O)=CC1.
What is the InChIKey of (1S)-4-hydroxycyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is AUEAKEXBZLPZCU-ZCFIWIBFSA-N. The full InChI is InChI=1S/C7H7NO/c8-5-6-1-3-7(9)4-2-6/h1,3-4,6,9H,2H2/t6-/m1/s1.
What are the key properties of (1S)-4-hydroxycyclohexa-2,4-diene-1-carbonitrile?
(1S)-4-hydroxycyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 121.14 g/mol, XLogP of 1.53, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-hydroxycyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 118422939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).