5,6-dihydroxycyclohexa-1,3-diene-1-carbonitrile

C7H7NO2 — CID 19907733

IUPAC5,6-dihydroxycyclohexa-1,3-diene-1-carbonitrile
SMILESN#CC1=CC=CC(O)C1O
InChIInChI=1S/C7H7NO2/c8-4-5-2-1-3-6(9)7(5)10/h1-3,6-7,9-10H
InChIKeyNKIDLXZFLYJKGO-UHFFFAOYSA-N
MW137.14 g/mol
LogP-0.27
Rot. Bonds

About 5,6-dihydroxycyclohexa-1,3-diene-1-carbonitrile

5,6-dihydroxycyclohexa-1,3-diene-1-carbonitrile (PubChem CID 19907733) has the molecular formula C7H7NO2 and a molecular weight of 137.14 g/mol. Its IUPAC name is 5,6-dihydroxycyclohexa-1,3-diene-1-carbonitrile.

Molecular Properties

Compound Name5,6-dihydroxycyclohexa-1,3-diene-1-carbonitrile
PubChem CID19907733
Molecular FormulaC7H7NO2
Molecular Weight137.14 g/mol
Exact Mass137.05
IUPAC Name5,6-dihydroxycyclohexa-1,3-diene-1-carbonitrile
SMILESN#CC1=CC=CC(O)C1O
InChIInChI=1S/C7H7NO2/c8-4-5-2-1-3-6(9)7(5)10/h1-3,6-7,9-10H
InChIKeyNKIDLXZFLYJKGO-UHFFFAOYSA-N
XLogP-0.27
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.14
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(5R,6R)-4-fluoro-5,6-dihydroxycyclohexa-1,3-diene-1-carbonitrile
CID 102381656
(5R,6S)-5,6-dihydroxy-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile
CID 102381658
(5S,6R)-5,6-dihydroxycyclohexa-1,3-diene-1-carbonitrile
CID 2735184
(1s,2r)-3-Cyanocyclohex-3-ene-1,2-diol
CID 102276937
1,2-Dihydroxy-3-fluorobenzonitrile
CID 21840715
(2E)-2-[(4R,5S,6S)-4,5,6-trihydroxycyclohex-2-en-1-ylidene]acetonitrile
CID 138665150
(2E,4R,5R,6S)-2-(4,5,6-Trihydroxycyclohex-2-en-1-ylidene)acetonitrile
CID 101410566
(5S,6R)-5,6-dihydroxy-4-methylcyclohexa-1,3-diene-1-carbonitrile
CID 102381652
4,5,6-Trihydroxy-2-cyclohexen-1-ylideneacetonitrile
CID 171037465
(5S,6S)-4-fluoro-5,6-dihydroxycyclohexa-1,3-diene-1-carbonitrile
CID 102381645
(5S,6R)-5,6-dihydroxy-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile
CID 102381647
2-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]acetonitrile
CID 10796922

Frequently Asked Questions

What is the IUPAC name of 5,6-dihydroxycyclohexa-1,3-diene-1-carbonitrile?
The IUPAC name of 5,6-dihydroxycyclohexa-1,3-diene-1-carbonitrile (CID 19907733) is 5,6-dihydroxycyclohexa-1,3-diene-1-carbonitrile.
What is the SMILES notation for 5,6-dihydroxycyclohexa-1,3-diene-1-carbonitrile?
The canonical SMILES for 5,6-dihydroxycyclohexa-1,3-diene-1-carbonitrile is N#CC1=CC=CC(O)C1O.
What is the InChIKey of 5,6-dihydroxycyclohexa-1,3-diene-1-carbonitrile?
The InChIKey is NKIDLXZFLYJKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2/c8-4-5-2-1-3-6(9)7(5)10/h1-3,6-7,9-10H.
What are the key properties of 5,6-dihydroxycyclohexa-1,3-diene-1-carbonitrile?
5,6-dihydroxycyclohexa-1,3-diene-1-carbonitrile has a molecular weight of 137.14 g/mol, XLogP of -0.27, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroxycyclohexa-1,3-diene-1-carbonitrile is sourced from PubChem (CID 19907733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).