N-cyano-N'-propylmethanimidamide

C5H9N3 — CID 87588188

IUPACN-cyano-N'-propylmethanimidamide
SMILESCCC/N=C/NC#N
InChIInChI=1S/C5H9N3/c1-2-3-7-5-8-4-6/h5H,2-3H2,1H3,(H,7,8)
InChIKeyOZEBMGKHUQTRLM-UHFFFAOYSA-N
MW111.15 g/mol
LogP0.50
Rot. Bonds3

About N-cyano-N'-propylmethanimidamide

N-cyano-N'-propylmethanimidamide (PubChem CID 87588188) has the molecular formula C5H9N3 and a molecular weight of 111.15 g/mol. Its IUPAC name is N-cyano-N'-propylmethanimidamide.

Molecular Properties

Compound NameN-cyano-N'-propylmethanimidamide
PubChem CID87588188
Molecular FormulaC5H9N3
Molecular Weight111.15 g/mol
Exact Mass111.08
IUPAC NameN-cyano-N'-propylmethanimidamide
SMILESCCC/N=C/NC#N
InChIInChI=1S/C5H9N3/c1-2-3-7-5-8-4-6/h5H,2-3H2,1H3,(H,7,8)
InChIKeyOZEBMGKHUQTRLM-UHFFFAOYSA-N
XLogP0.50
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.15
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', '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 N-cyano-N'-propylmethanimidamide?
The IUPAC name of N-cyano-N'-propylmethanimidamide (CID 87588188) is N-cyano-N'-propylmethanimidamide.
What is the SMILES notation for N-cyano-N'-propylmethanimidamide?
The canonical SMILES for N-cyano-N'-propylmethanimidamide is CCC/N=C/NC#N.
What is the InChIKey of N-cyano-N'-propylmethanimidamide?
The InChIKey is OZEBMGKHUQTRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3/c1-2-3-7-5-8-4-6/h5H,2-3H2,1H3,(H,7,8).
What are the key properties of N-cyano-N'-propylmethanimidamide?
N-cyano-N'-propylmethanimidamide has a molecular weight of 111.15 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-N'-propylmethanimidamide is sourced from PubChem (CID 87588188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).