3-imino-2-isocyano-N-propylprop-2-enamide

C7H9N3O — CID 176536379

IUPAC3-imino-2-isocyano-N-propylprop-2-enamide
SMILES[C-]#[N+]C(=C=N)C(=O)NCCC
InChIInChI=1S/C7H9N3O/c1-3-4-10-7(11)6(5-8)9-2/h8H,3-4H2,1H3,(H,10,11)
InChIKeyMLBQIENAMIUKDV-UHFFFAOYSA-N
MW151.17 g/mol
LogP0.56
Rot. Bonds3

About 3-imino-2-isocyano-N-propylprop-2-enamide

3-imino-2-isocyano-N-propylprop-2-enamide (PubChem CID 176536379) has the molecular formula C7H9N3O and a molecular weight of 151.17 g/mol. Its IUPAC name is 3-imino-2-isocyano-N-propylprop-2-enamide.

Molecular Properties

Compound Name3-imino-2-isocyano-N-propylprop-2-enamide
PubChem CID176536379
Molecular FormulaC7H9N3O
Molecular Weight151.17 g/mol
Exact Mass151.07
IUPAC Name3-imino-2-isocyano-N-propylprop-2-enamide
SMILES[C-]#[N+]C(=C=N)C(=O)NCCC
InChIInChI=1S/C7H9N3O/c1-3-4-10-7(11)6(5-8)9-2/h8H,3-4H2,1H3,(H,10,11)
InChIKeyMLBQIENAMIUKDV-UHFFFAOYSA-N
XLogP0.56
TPSA57.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.17
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-amino-2-methyl-N-propylbut-2-enamide
CID 77255889
(Z)-3-amino-2-methyl-N-propylbut-2-enamide;hydrochloride
CID 87330833
2-oxo-N-propylpropanamide
CID 13291521
2-cyano-N-propylprop-2-enamide
CID 19079915
(E)-3-hydroxy-2-methyl-N-propylbut-2-enamide
CID 87242208
N'-[2-[[2-oxo-2-(propylamino)acetyl]amino]ethyl]oxamide
CID 86248796
2-methyl-N-propylprop-2-enamide;hydrobromide
CID 172725706
2-methyl-N-propylprop-2-enamide;hydrochloride
CID 87485783
2-methoxy-N-propylprop-2-enamide
CID 55287359
N-methyl-2-methylidene-N'-propylpropanediamide
CID 102186954
ethane;propylcarbamic acid
CID 155733503
N-propylcyclooctanecarboxamide
CID 65022755

Frequently Asked Questions

What is the IUPAC name of 3-imino-2-isocyano-N-propylprop-2-enamide?
The IUPAC name of 3-imino-2-isocyano-N-propylprop-2-enamide (CID 176536379) is 3-imino-2-isocyano-N-propylprop-2-enamide.
What is the SMILES notation for 3-imino-2-isocyano-N-propylprop-2-enamide?
The canonical SMILES for 3-imino-2-isocyano-N-propylprop-2-enamide is [C-]#[N+]C(=C=N)C(=O)NCCC.
What is the InChIKey of 3-imino-2-isocyano-N-propylprop-2-enamide?
The InChIKey is MLBQIENAMIUKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O/c1-3-4-10-7(11)6(5-8)9-2/h8H,3-4H2,1H3,(H,10,11).
What are the key properties of 3-imino-2-isocyano-N-propylprop-2-enamide?
3-imino-2-isocyano-N-propylprop-2-enamide has a molecular weight of 151.17 g/mol, XLogP of 0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-2-isocyano-N-propylprop-2-enamide is sourced from PubChem (CID 176536379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).