N-[(2E)-4-iminohexa-2,5-dien-2-yl]-N-methylbut-2-enamide

C11H16N2O — CID 123797337

IUPACN-[(2E)-4-iminohexa-2,5-dien-2-yl]-N-methylbut-2-enamide
SMILES[H]/N=C(C=C)/C=C(\C)N(C)C(=O)C=CC
InChIInChI=1S/C11H16N2O/c1-5-7-11(14)13(4)9(3)8-10(12)6-2/h5-8,12H,2H2,1,3-4H3/b7-5?,9-8+,12-10+
InChIKeyPJTRNCTVPDWVDS-ITCKUMQPSA-N
MW192.26 g/mol
LogP2.13
Rot. Bonds4

About N-[(2E)-4-iminohexa-2,5-dien-2-yl]-N-methylbut-2-enamide

N-[(2E)-4-iminohexa-2,5-dien-2-yl]-N-methylbut-2-enamide (PubChem CID 123797337) has the molecular formula C11H16N2O and a molecular weight of 192.26 g/mol. Its IUPAC name is N-[(2E)-4-iminohexa-2,5-dien-2-yl]-N-methylbut-2-enamide.

Molecular Properties

Compound NameN-[(2E)-4-iminohexa-2,5-dien-2-yl]-N-methylbut-2-enamide
PubChem CID123797337
Molecular FormulaC11H16N2O
Molecular Weight192.26 g/mol
Exact Mass192.13
IUPAC NameN-[(2E)-4-iminohexa-2,5-dien-2-yl]-N-methylbut-2-enamide
SMILES[H]/N=C(C=C)/C=C(\C)N(C)C(=O)C=CC
InChIInChI=1S/C11H16N2O/c1-5-7-11(14)13(4)9(3)8-10(12)6-2/h5-8,12H,2H2,1,3-4H3/b7-5?,9-8+,12-10+
InChIKeyPJTRNCTVPDWVDS-ITCKUMQPSA-N
XLogP2.13
TPSA44.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.13
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2E)-4-iminohexa-2,5-dien-2-yl]-N-methylbut-2-enamide?
The IUPAC name of N-[(2E)-4-iminohexa-2,5-dien-2-yl]-N-methylbut-2-enamide (CID 123797337) is N-[(2E)-4-iminohexa-2,5-dien-2-yl]-N-methylbut-2-enamide.
What is the SMILES notation for N-[(2E)-4-iminohexa-2,5-dien-2-yl]-N-methylbut-2-enamide?
The canonical SMILES for N-[(2E)-4-iminohexa-2,5-dien-2-yl]-N-methylbut-2-enamide is [H]/N=C(C=C)/C=C(\C)N(C)C(=O)C=CC.
What is the InChIKey of N-[(2E)-4-iminohexa-2,5-dien-2-yl]-N-methylbut-2-enamide?
The InChIKey is PJTRNCTVPDWVDS-ITCKUMQPSA-N. The full InChI is InChI=1S/C11H16N2O/c1-5-7-11(14)13(4)9(3)8-10(12)6-2/h5-8,12H,2H2,1,3-4H3/b7-5?,9-8+,12-10+.
What are the key properties of N-[(2E)-4-iminohexa-2,5-dien-2-yl]-N-methylbut-2-enamide?
N-[(2E)-4-iminohexa-2,5-dien-2-yl]-N-methylbut-2-enamide has a molecular weight of 192.26 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E)-4-iminohexa-2,5-dien-2-yl]-N-methylbut-2-enamide is sourced from PubChem (CID 123797337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).