2,4,4-trihydroxycyclohexa-1,5-diene-1-carbonitrile

C7H7NO3 — CID 66836221

IUPAC2,4,4-trihydroxycyclohexa-1,5-diene-1-carbonitrile
SMILESN#CC1=C(O)CC(O)(O)C=C1
InChIInChI=1S/C7H7NO3/c8-4-5-1-2-7(10,11)3-6(5)9/h1-2,9-11H,3H2
InChIKeyHAKYMCCPDRTNNE-UHFFFAOYSA-N
MW153.14 g/mol
LogP-0.04
Rot. Bonds

About 2,4,4-trihydroxycyclohexa-1,5-diene-1-carbonitrile

2,4,4-trihydroxycyclohexa-1,5-diene-1-carbonitrile (PubChem CID 66836221) has the molecular formula C7H7NO3 and a molecular weight of 153.14 g/mol. Its IUPAC name is 2,4,4-trihydroxycyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name2,4,4-trihydroxycyclohexa-1,5-diene-1-carbonitrile
PubChem CID66836221
Molecular FormulaC7H7NO3
Molecular Weight153.14 g/mol
Exact Mass153.04
IUPAC Name2,4,4-trihydroxycyclohexa-1,5-diene-1-carbonitrile
SMILESN#CC1=C(O)CC(O)(O)C=C1
InChIInChI=1S/C7H7NO3/c8-4-5-1-2-7(10,11)3-6(5)9/h1-2,9-11H,3H2
InChIKeyHAKYMCCPDRTNNE-UHFFFAOYSA-N
XLogP-0.04
TPSA84.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.14
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,4-trihydroxycyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 2,4,4-trihydroxycyclohexa-1,5-diene-1-carbonitrile (CID 66836221) is 2,4,4-trihydroxycyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 2,4,4-trihydroxycyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 2,4,4-trihydroxycyclohexa-1,5-diene-1-carbonitrile is N#CC1=C(O)CC(O)(O)C=C1.
What is the InChIKey of 2,4,4-trihydroxycyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is HAKYMCCPDRTNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3/c8-4-5-1-2-7(10,11)3-6(5)9/h1-2,9-11H,3H2.
What are the key properties of 2,4,4-trihydroxycyclohexa-1,5-diene-1-carbonitrile?
2,4,4-trihydroxycyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 153.14 g/mol, XLogP of -0.04, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trihydroxycyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 66836221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).