(2E,4E)-N-methyl-4-[(methylideneamino)methylidene]hexa-2,5-dienamide

C9H12N2O — CID 145100146

IUPAC(2E,4E)-N-methyl-4-[(methylideneamino)methylidene]hexa-2,5-dienamide
SMILESC=CC(/C=C/C(=O)NC)=C\N=C
InChIInChI=1S/C9H12N2O/c1-4-8(7-10-2)5-6-9(12)11-3/h4-7H,1-2H2,3H3,(H,11,12)/b6-5+,8-7+
InChIKeySPVNWFGCTYPSEU-BSWSSELBSA-N
MW164.21 g/mol
LogP1.06
Rot. Bonds4

About (2E,4E)-N-methyl-4-[(methylideneamino)methylidene]hexa-2,5-dienamide

(2E,4E)-N-methyl-4-[(methylideneamino)methylidene]hexa-2,5-dienamide (PubChem CID 145100146) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is (2E,4E)-N-methyl-4-[(methylideneamino)methylidene]hexa-2,5-dienamide.

Molecular Properties

Compound Name(2E,4E)-N-methyl-4-[(methylideneamino)methylidene]hexa-2,5-dienamide
PubChem CID145100146
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name(2E,4E)-N-methyl-4-[(methylideneamino)methylidene]hexa-2,5-dienamide
SMILESC=CC(/C=C/C(=O)NC)=C\N=C
InChIInChI=1S/C9H12N2O/c1-4-8(7-10-2)5-6-9(12)11-3/h4-7H,1-2H2,3H3,(H,11,12)/b6-5+,8-7+
InChIKeySPVNWFGCTYPSEU-BSWSSELBSA-N
XLogP1.06
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 51.06
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 (2E,4E)-N-methyl-4-[(methylideneamino)methylidene]hexa-2,5-dienamide?
The IUPAC name of (2E,4E)-N-methyl-4-[(methylideneamino)methylidene]hexa-2,5-dienamide (CID 145100146) is (2E,4E)-N-methyl-4-[(methylideneamino)methylidene]hexa-2,5-dienamide.
What is the SMILES notation for (2E,4E)-N-methyl-4-[(methylideneamino)methylidene]hexa-2,5-dienamide?
The canonical SMILES for (2E,4E)-N-methyl-4-[(methylideneamino)methylidene]hexa-2,5-dienamide is C=CC(/C=C/C(=O)NC)=C\N=C.
What is the InChIKey of (2E,4E)-N-methyl-4-[(methylideneamino)methylidene]hexa-2,5-dienamide?
The InChIKey is SPVNWFGCTYPSEU-BSWSSELBSA-N. The full InChI is InChI=1S/C9H12N2O/c1-4-8(7-10-2)5-6-9(12)11-3/h4-7H,1-2H2,3H3,(H,11,12)/b6-5+,8-7+.
What are the key properties of (2E,4E)-N-methyl-4-[(methylideneamino)methylidene]hexa-2,5-dienamide?
(2E,4E)-N-methyl-4-[(methylideneamino)methylidene]hexa-2,5-dienamide has a molecular weight of 164.21 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N-methyl-4-[(methylideneamino)methylidene]hexa-2,5-dienamide is sourced from PubChem (CID 145100146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).