N-[(Z)-3-(methanimidoyliminomethyl)pent-3-enyl]acetamide

C9H15N3O — CID 157036972

IUPACN-[(Z)-3-(methanimidoyliminomethyl)pent-3-enyl]acetamide
SMILES[H]/N=C/N=C/C(=C\C)CCNC(C)=O
InChIInChI=1S/C9H15N3O/c1-3-9(6-11-7-10)4-5-12-8(2)13/h3,6-7,10H,4-5H2,1-2H3,(H,12,13)/b9-3-,10-7+,11-6+
InChIKeyLJMSRZQREDCODZ-AUNUXDLDSA-N
MW181.24 g/mol
LogP1.14
Rot. Bonds5

About N-[(Z)-3-(methanimidoyliminomethyl)pent-3-enyl]acetamide

N-[(Z)-3-(methanimidoyliminomethyl)pent-3-enyl]acetamide (PubChem CID 157036972) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is N-[(Z)-3-(methanimidoyliminomethyl)pent-3-enyl]acetamide.

Molecular Properties

Compound NameN-[(Z)-3-(methanimidoyliminomethyl)pent-3-enyl]acetamide
PubChem CID157036972
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC NameN-[(Z)-3-(methanimidoyliminomethyl)pent-3-enyl]acetamide
SMILES[H]/N=C/N=C/C(=C\C)CCNC(C)=O
InChIInChI=1S/C9H15N3O/c1-3-9(6-11-7-10)4-5-12-8(2)13/h3,6-7,10H,4-5H2,1-2H3,(H,12,13)/b9-3-,10-7+,11-6+
InChIKeyLJMSRZQREDCODZ-AUNUXDLDSA-N
XLogP1.14
TPSA65.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-[(Z)-3-(methanimidoyliminomethyl)pent-3-enyl]acetamide?
The IUPAC name of N-[(Z)-3-(methanimidoyliminomethyl)pent-3-enyl]acetamide (CID 157036972) is N-[(Z)-3-(methanimidoyliminomethyl)pent-3-enyl]acetamide.
What is the SMILES notation for N-[(Z)-3-(methanimidoyliminomethyl)pent-3-enyl]acetamide?
The canonical SMILES for N-[(Z)-3-(methanimidoyliminomethyl)pent-3-enyl]acetamide is [H]/N=C/N=C/C(=C\C)CCNC(C)=O.
What is the InChIKey of N-[(Z)-3-(methanimidoyliminomethyl)pent-3-enyl]acetamide?
The InChIKey is LJMSRZQREDCODZ-AUNUXDLDSA-N. The full InChI is InChI=1S/C9H15N3O/c1-3-9(6-11-7-10)4-5-12-8(2)13/h3,6-7,10H,4-5H2,1-2H3,(H,12,13)/b9-3-,10-7+,11-6+.
What are the key properties of N-[(Z)-3-(methanimidoyliminomethyl)pent-3-enyl]acetamide?
N-[(Z)-3-(methanimidoyliminomethyl)pent-3-enyl]acetamide has a molecular weight of 181.24 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-(methanimidoyliminomethyl)pent-3-enyl]acetamide is sourced from PubChem (CID 157036972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).