N-[(3E)-4-(methyliminomethyl)hexa-1,3,5-trien-3-yl]prop-2-enamide

C11H14N2O — CID 162527211

IUPACN-[(3E)-4-(methyliminomethyl)hexa-1,3,5-trien-3-yl]prop-2-enamide
SMILESC=CC(=O)N/C(C=C)=C(C=C)/C=N/C
InChIInChI=1S/C11H14N2O/c1-5-9(8-12-4)10(6-2)13-11(14)7-3/h5-8H,1-3H2,4H3,(H,13,14)/b10-9+,12-8+
InChIKeyVTNLWVCNLJRHMX-RSPOHRJYSA-N
MW190.25 g/mol
LogP1.62
Rot. Bonds5

About N-[(3E)-4-(methyliminomethyl)hexa-1,3,5-trien-3-yl]prop-2-enamide

N-[(3E)-4-(methyliminomethyl)hexa-1,3,5-trien-3-yl]prop-2-enamide (PubChem CID 162527211) has the molecular formula C11H14N2O and a molecular weight of 190.25 g/mol. Its IUPAC name is N-[(3E)-4-(methyliminomethyl)hexa-1,3,5-trien-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3E)-4-(methyliminomethyl)hexa-1,3,5-trien-3-yl]prop-2-enamide
PubChem CID162527211
Molecular FormulaC11H14N2O
Molecular Weight190.25 g/mol
Exact Mass190.11
IUPAC NameN-[(3E)-4-(methyliminomethyl)hexa-1,3,5-trien-3-yl]prop-2-enamide
SMILESC=CC(=O)N/C(C=C)=C(C=C)/C=N/C
InChIInChI=1S/C11H14N2O/c1-5-9(8-12-4)10(6-2)13-11(14)7-3/h5-8H,1-3H2,4H3,(H,13,14)/b10-9+,12-8+
InChIKeyVTNLWVCNLJRHMX-RSPOHRJYSA-N
XLogP1.62
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3E)-4-(methyliminomethyl)hexa-1,3,5-trien-3-yl]prop-2-enamide?
The IUPAC name of N-[(3E)-4-(methyliminomethyl)hexa-1,3,5-trien-3-yl]prop-2-enamide (CID 162527211) is N-[(3E)-4-(methyliminomethyl)hexa-1,3,5-trien-3-yl]prop-2-enamide.
What is the SMILES notation for N-[(3E)-4-(methyliminomethyl)hexa-1,3,5-trien-3-yl]prop-2-enamide?
The canonical SMILES for N-[(3E)-4-(methyliminomethyl)hexa-1,3,5-trien-3-yl]prop-2-enamide is C=CC(=O)N/C(C=C)=C(C=C)/C=N/C.
What is the InChIKey of N-[(3E)-4-(methyliminomethyl)hexa-1,3,5-trien-3-yl]prop-2-enamide?
The InChIKey is VTNLWVCNLJRHMX-RSPOHRJYSA-N. The full InChI is InChI=1S/C11H14N2O/c1-5-9(8-12-4)10(6-2)13-11(14)7-3/h5-8H,1-3H2,4H3,(H,13,14)/b10-9+,12-8+.
What are the key properties of N-[(3E)-4-(methyliminomethyl)hexa-1,3,5-trien-3-yl]prop-2-enamide?
N-[(3E)-4-(methyliminomethyl)hexa-1,3,5-trien-3-yl]prop-2-enamide has a molecular weight of 190.25 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-4-(methyliminomethyl)hexa-1,3,5-trien-3-yl]prop-2-enamide is sourced from PubChem (CID 162527211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).