3,4-dihydroxy-5-oxoheptanedinitrile

C7H8N2O3 — CID 59991886

IUPAC3,4-dihydroxy-5-oxoheptanedinitrile
SMILESN#CCC(=O)C(O)C(O)CC#N
InChIInChI=1S/C7H8N2O3/c8-3-1-5(10)7(12)6(11)2-4-9/h5,7,10,12H,1-2H2
InChIKeyCLZCMHCCSVDWIT-UHFFFAOYSA-N
MW168.15 g/mol
LogP-0.90
Rot. Bonds4

About 3,4-dihydroxy-5-oxoheptanedinitrile

3,4-dihydroxy-5-oxoheptanedinitrile (PubChem CID 59991886) has the molecular formula C7H8N2O3 and a molecular weight of 168.15 g/mol. Its IUPAC name is 3,4-dihydroxy-5-oxoheptanedinitrile.

Molecular Properties

Compound Name3,4-dihydroxy-5-oxoheptanedinitrile
PubChem CID59991886
Molecular FormulaC7H8N2O3
Molecular Weight168.15 g/mol
Exact Mass168.05
IUPAC Name3,4-dihydroxy-5-oxoheptanedinitrile
SMILESN#CCC(=O)C(O)C(O)CC#N
InChIInChI=1S/C7H8N2O3/c8-3-1-5(10)7(12)6(11)2-4-9/h5,7,10,12H,1-2H2
InChIKeyCLZCMHCCSVDWIT-UHFFFAOYSA-N
XLogP-0.90
TPSA105.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 5-0.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-5-oxoheptanedinitrile?
The IUPAC name of 3,4-dihydroxy-5-oxoheptanedinitrile (CID 59991886) is 3,4-dihydroxy-5-oxoheptanedinitrile.
What is the SMILES notation for 3,4-dihydroxy-5-oxoheptanedinitrile?
The canonical SMILES for 3,4-dihydroxy-5-oxoheptanedinitrile is N#CCC(=O)C(O)C(O)CC#N.
What is the InChIKey of 3,4-dihydroxy-5-oxoheptanedinitrile?
The InChIKey is CLZCMHCCSVDWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O3/c8-3-1-5(10)7(12)6(11)2-4-9/h5,7,10,12H,1-2H2.
What are the key properties of 3,4-dihydroxy-5-oxoheptanedinitrile?
3,4-dihydroxy-5-oxoheptanedinitrile has a molecular weight of 168.15 g/mol, XLogP of -0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-5-oxoheptanedinitrile is sourced from PubChem (CID 59991886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).