N'-(2-isocyanatoethyl)ethanimidamide

C5H9N3O — CID 150763701

IUPACN'-(2-isocyanatoethyl)ethanimidamide
SMILESC/C(N)=N\CCN=C=O
InChIInChI=1S/C5H9N3O/c1-5(6)8-3-2-7-4-9/h2-3H2,1H3,(H2,6,8)
InChIKeyJYJFCFJKFNDWMH-UHFFFAOYSA-N
MW127.15 g/mol
LogP-0.30
Rot. Bonds3

About N'-(2-isocyanatoethyl)ethanimidamide

N'-(2-isocyanatoethyl)ethanimidamide (PubChem CID 150763701) has the molecular formula C5H9N3O and a molecular weight of 127.15 g/mol. Its IUPAC name is N'-(2-isocyanatoethyl)ethanimidamide.

Molecular Properties

Compound NameN'-(2-isocyanatoethyl)ethanimidamide
PubChem CID150763701
Molecular FormulaC5H9N3O
Molecular Weight127.15 g/mol
Exact Mass127.07
IUPAC NameN'-(2-isocyanatoethyl)ethanimidamide
SMILESC/C(N)=N\CCN=C=O
InChIInChI=1S/C5H9N3O/c1-5(6)8-3-2-7-4-9/h2-3H2,1H3,(H2,6,8)
InChIKeyJYJFCFJKFNDWMH-UHFFFAOYSA-N
XLogP-0.30
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.15
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N'-(2-isocyanatoethyl)ethanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-(2-isocyanatoethyl)ethanimidamide?
The IUPAC name of N'-(2-isocyanatoethyl)ethanimidamide (CID 150763701) is N'-(2-isocyanatoethyl)ethanimidamide.
What is the SMILES notation for N'-(2-isocyanatoethyl)ethanimidamide?
The canonical SMILES for N'-(2-isocyanatoethyl)ethanimidamide is C/C(N)=N\CCN=C=O.
What is the InChIKey of N'-(2-isocyanatoethyl)ethanimidamide?
The InChIKey is JYJFCFJKFNDWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3O/c1-5(6)8-3-2-7-4-9/h2-3H2,1H3,(H2,6,8).
What are the key properties of N'-(2-isocyanatoethyl)ethanimidamide?
N'-(2-isocyanatoethyl)ethanimidamide has a molecular weight of 127.15 g/mol, XLogP of -0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-isocyanatoethyl)ethanimidamide is sourced from PubChem (CID 150763701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).