guanidine;pentanedial

C6H13N3O2 — CID 174888266

IUPACguanidine;pentanedial
SMILESO=CCCCC=O.[H]N=C(N)N
InChIInChI=1S/C5H8O2.CH5N3/c6-4-2-1-3-5-7;2-1(3)4/h4-5H,1-3H2;(H5,2,3,4)
InChIKeyBFFKFKPWTNGCTE-UHFFFAOYSA-N
MW159.19 g/mol
LogP-0.61
Rot. Bonds4

About guanidine;pentanedial

guanidine;pentanedial (PubChem CID 174888266) has the molecular formula C6H13N3O2 and a molecular weight of 159.19 g/mol. Its IUPAC name is guanidine;pentanedial.

Molecular Properties

Compound Nameguanidine;pentanedial
PubChem CID174888266
Molecular FormulaC6H13N3O2
Molecular Weight159.19 g/mol
Exact Mass159.10
IUPAC Nameguanidine;pentanedial
SMILESO=CCCCC=O.[H]N=C(N)N
InChIInChI=1S/C5H8O2.CH5N3/c6-4-2-1-3-5-7;2-1(3)4/h4-5H,1-3H2;(H5,2,3,4)
InChIKeyBFFKFKPWTNGCTE-UHFFFAOYSA-N
XLogP-0.61
TPSA110.03 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 5-0.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of guanidine;pentanedial?
The IUPAC name of guanidine;pentanedial (CID 174888266) is guanidine;pentanedial.
What is the SMILES notation for guanidine;pentanedial?
The canonical SMILES for guanidine;pentanedial is O=CCCCC=O.[H]N=C(N)N.
What is the InChIKey of guanidine;pentanedial?
The InChIKey is BFFKFKPWTNGCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.CH5N3/c6-4-2-1-3-5-7;2-1(3)4/h4-5H,1-3H2;(H5,2,3,4).
What are the key properties of guanidine;pentanedial?
guanidine;pentanedial has a molecular weight of 159.19 g/mol, XLogP of -0.61, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for guanidine;pentanedial is sourced from PubChem (CID 174888266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).