N-[(2E,4Z)-1-methyliminohexa-2,4-dien-3-yl]acetamide

C9H14N2O — CID 90091431

IUPACN-[(2E,4Z)-1-methyliminohexa-2,4-dien-3-yl]acetamide
SMILESC/C=C\C(=C/C=N/C)NC(C)=O
InChIInChI=1S/C9H14N2O/c1-4-5-9(6-7-10-3)11-8(2)12/h4-7H,1-3H3,(H,11,12)/b5-4-,9-6+,10-7+
InChIKeyQZFCUNSSGAUPPZ-RPINECDISA-N
MW166.22 g/mol
LogP1.28
Rot. Bonds3

About N-[(2E,4Z)-1-methyliminohexa-2,4-dien-3-yl]acetamide

N-[(2E,4Z)-1-methyliminohexa-2,4-dien-3-yl]acetamide (PubChem CID 90091431) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is N-[(2E,4Z)-1-methyliminohexa-2,4-dien-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2E,4Z)-1-methyliminohexa-2,4-dien-3-yl]acetamide
PubChem CID90091431
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC NameN-[(2E,4Z)-1-methyliminohexa-2,4-dien-3-yl]acetamide
SMILESC/C=C\C(=C/C=N/C)NC(C)=O
InChIInChI=1S/C9H14N2O/c1-4-5-9(6-7-10-3)11-8(2)12/h4-7H,1-3H3,(H,11,12)/b5-4-,9-6+,10-7+
InChIKeyQZFCUNSSGAUPPZ-RPINECDISA-N
XLogP1.28
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2E,4Z)-1-methyliminohexa-2,4-dien-3-yl]acetamide?
The IUPAC name of N-[(2E,4Z)-1-methyliminohexa-2,4-dien-3-yl]acetamide (CID 90091431) is N-[(2E,4Z)-1-methyliminohexa-2,4-dien-3-yl]acetamide.
What is the SMILES notation for N-[(2E,4Z)-1-methyliminohexa-2,4-dien-3-yl]acetamide?
The canonical SMILES for N-[(2E,4Z)-1-methyliminohexa-2,4-dien-3-yl]acetamide is C/C=C\C(=C/C=N/C)NC(C)=O.
What is the InChIKey of N-[(2E,4Z)-1-methyliminohexa-2,4-dien-3-yl]acetamide?
The InChIKey is QZFCUNSSGAUPPZ-RPINECDISA-N. The full InChI is InChI=1S/C9H14N2O/c1-4-5-9(6-7-10-3)11-8(2)12/h4-7H,1-3H3,(H,11,12)/b5-4-,9-6+,10-7+.
What are the key properties of N-[(2E,4Z)-1-methyliminohexa-2,4-dien-3-yl]acetamide?
N-[(2E,4Z)-1-methyliminohexa-2,4-dien-3-yl]acetamide has a molecular weight of 166.22 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4Z)-1-methyliminohexa-2,4-dien-3-yl]acetamide is sourced from PubChem (CID 90091431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).