3-ethylimino-2-isocyanobutanamide

C7H11N3O — CID 90749250

IUPAC3-ethylimino-2-isocyanobutanamide
SMILES[C-]#[N+]C(C(N)=O)/C(C)=N/CC
InChIInChI=1S/C7H11N3O/c1-4-10-5(2)6(9-3)7(8)11/h6H,4H2,1-2H3,(H2,8,11)/b10-5+
InChIKeyJEFBPKHWGULHQW-BJMVGYQFSA-N
MW153.18 g/mol
LogP0.24
Rot. Bonds3

About 3-ethylimino-2-isocyanobutanamide

3-ethylimino-2-isocyanobutanamide (PubChem CID 90749250) has the molecular formula C7H11N3O and a molecular weight of 153.18 g/mol. Its IUPAC name is 3-ethylimino-2-isocyanobutanamide.

Molecular Properties

Compound Name3-ethylimino-2-isocyanobutanamide
PubChem CID90749250
Molecular FormulaC7H11N3O
Molecular Weight153.18 g/mol
Exact Mass153.09
IUPAC Name3-ethylimino-2-isocyanobutanamide
SMILES[C-]#[N+]C(C(N)=O)/C(C)=N/CC
InChIInChI=1S/C7H11N3O/c1-4-10-5(2)6(9-3)7(8)11/h6H,4H2,1-2H3,(H2,8,11)/b10-5+
InChIKeyJEFBPKHWGULHQW-BJMVGYQFSA-N
XLogP0.24
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(Propan-2-ylideneamino)propanamide
CID 55290813
3-methyl-2H-azirine-2-carboxamide
CID 85555573
2,3-Bis(methylimino)butanamide
CID 91070483
3-Amino-2-methyliminobutanamide
CID 123225524
3-Methyliminobutanamide
CID 123410050
2-Methyliminobutanamide
CID 123659925
2-(2,4-Diiminopentan-3-ylideneamino)propanamide
CID 123797848
2-Isocyanatobutanamide
CID 141411548
(2R)-2-(propan-2-ylideneamino)propanamide
CID 144775164
(2S)-2-(methylideneamino)butanamide
CID 55284194
2-(Propan-2-ylideneamino)acetamide
CID 55289705
2-(Methylideneamino)butanamide
CID 76223568

Frequently Asked Questions

What is the IUPAC name of 3-ethylimino-2-isocyanobutanamide?
The IUPAC name of 3-ethylimino-2-isocyanobutanamide (CID 90749250) is 3-ethylimino-2-isocyanobutanamide.
What is the SMILES notation for 3-ethylimino-2-isocyanobutanamide?
The canonical SMILES for 3-ethylimino-2-isocyanobutanamide is [C-]#[N+]C(C(N)=O)/C(C)=N/CC.
What is the InChIKey of 3-ethylimino-2-isocyanobutanamide?
The InChIKey is JEFBPKHWGULHQW-BJMVGYQFSA-N. The full InChI is InChI=1S/C7H11N3O/c1-4-10-5(2)6(9-3)7(8)11/h6H,4H2,1-2H3,(H2,8,11)/b10-5+.
What are the key properties of 3-ethylimino-2-isocyanobutanamide?
3-ethylimino-2-isocyanobutanamide has a molecular weight of 153.18 g/mol, XLogP of 0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylimino-2-isocyanobutanamide is sourced from PubChem (CID 90749250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).