2-cyano-N',4-dimethyl-3-oxopentanimidamide

C8H13N3O — CID 123328316

IUPAC2-cyano-N',4-dimethyl-3-oxopentanimidamide
SMILESC/N=C(\N)C(C#N)C(=O)C(C)C
InChIInChI=1S/C8H13N3O/c1-5(2)7(12)6(4-9)8(10)11-3/h5-6H,1-3H3,(H2,10,11)
InChIKeyBQEMAUHFLGYOEZ-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.34
Rot. Bonds3

About 2-cyano-N',4-dimethyl-3-oxopentanimidamide

2-cyano-N',4-dimethyl-3-oxopentanimidamide (PubChem CID 123328316) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 2-cyano-N',4-dimethyl-3-oxopentanimidamide.

Molecular Properties

Compound Name2-cyano-N',4-dimethyl-3-oxopentanimidamide
PubChem CID123328316
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name2-cyano-N',4-dimethyl-3-oxopentanimidamide
SMILESC/N=C(\N)C(C#N)C(=O)C(C)C
InChIInChI=1S/C8H13N3O/c1-5(2)7(12)6(4-9)8(10)11-3/h5-6H,1-3H3,(H2,10,11)
InChIKeyBQEMAUHFLGYOEZ-UHFFFAOYSA-N
XLogP0.34
TPSA79.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N'-(3-oxopentyl)butanimidamide
CID 90692878
4-methyl-N'-(2-methylpropyl)-3-oxopentanimidamide
CID 140915576
2-Amino-3,4,5,6-tetrahydro-4-oxo-3-pyridinecarbonitrile
CID 10261151
5-Amino-2-ethyl-3-oxo-2,4-dihydropyrrole-4-carbonitrile
CID 175687231
5-Amino-3-oxo-2-propan-2-yl-2,4-dihydropyrrole-4-carbonitrile
CID 175687523

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N',4-dimethyl-3-oxopentanimidamide?
The IUPAC name of 2-cyano-N',4-dimethyl-3-oxopentanimidamide (CID 123328316) is 2-cyano-N',4-dimethyl-3-oxopentanimidamide.
What is the SMILES notation for 2-cyano-N',4-dimethyl-3-oxopentanimidamide?
The canonical SMILES for 2-cyano-N',4-dimethyl-3-oxopentanimidamide is C/N=C(\N)C(C#N)C(=O)C(C)C.
What is the InChIKey of 2-cyano-N',4-dimethyl-3-oxopentanimidamide?
The InChIKey is BQEMAUHFLGYOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c1-5(2)7(12)6(4-9)8(10)11-3/h5-6H,1-3H3,(H2,10,11).
What are the key properties of 2-cyano-N',4-dimethyl-3-oxopentanimidamide?
2-cyano-N',4-dimethyl-3-oxopentanimidamide has a molecular weight of 167.21 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N',4-dimethyl-3-oxopentanimidamide is sourced from PubChem (CID 123328316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).