N-[(2E,4E)-4-cyano-2-methylhexa-2,4-dienyl]formamide

C9H12N2O — CID 169197805

IUPACN-[(2E,4E)-4-cyano-2-methylhexa-2,4-dienyl]formamide
SMILESC/C=C(C#N)\C=C(/C)CNC=O
InChIInChI=1S/C9H12N2O/c1-3-9(5-10)4-8(2)6-11-7-12/h3-4,7H,6H2,1-2H3,(H,11,12)/b8-4+,9-3+
InChIKeyBSARIAISTFGGRK-VBAIDPPHSA-N
MW164.21 g/mol
LogP1.15
Rot. Bonds4

About N-[(2E,4E)-4-cyano-2-methylhexa-2,4-dienyl]formamide

N-[(2E,4E)-4-cyano-2-methylhexa-2,4-dienyl]formamide (PubChem CID 169197805) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is N-[(2E,4E)-4-cyano-2-methylhexa-2,4-dienyl]formamide.

Molecular Properties

Compound NameN-[(2E,4E)-4-cyano-2-methylhexa-2,4-dienyl]formamide
PubChem CID169197805
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC NameN-[(2E,4E)-4-cyano-2-methylhexa-2,4-dienyl]formamide
SMILESC/C=C(C#N)\C=C(/C)CNC=O
InChIInChI=1S/C9H12N2O/c1-3-9(5-10)4-8(2)6-11-7-12/h3-4,7H,6H2,1-2H3,(H,11,12)/b8-4+,9-3+
InChIKeyBSARIAISTFGGRK-VBAIDPPHSA-N
XLogP1.15
TPSA52.89 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 ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2E,5Z)-6-(cyanomethyl)-2-fluoroocta-2,5,7-trienyl]formamide
CID 146255078
N-(2-propylidenehex-3-enyl)formamide
CID 91044055
N-(2-cyanobut-2-enyl)formamide
CID 91153785
N-(2-methylidenehex-3-enyl)formamide
CID 123626890
N-[(E)-2-ethenylpent-2-enyl]formamide
CID 124182654
N-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]formamide
CID 126657412
N-[(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienyl]formamide
CID 130446244
N-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]formamide
CID 130455751
N-[(Z,2E)-2-ethylidenepent-3-enyl]formamide
CID 141952461
N-[(2E)-2-(2-methylprop-1-enyl)penta-2,4-dienyl]formamide
CID 142251570
N-[(2E)-2-ethenyl-3,5-dimethylhexa-2,4-dienyl]formamide
CID 143901803
N-[(Z)-2-cyanobut-2-enyl]formamide;ethane
CID 143929292

Frequently Asked Questions

What is the IUPAC name of N-[(2E,4E)-4-cyano-2-methylhexa-2,4-dienyl]formamide?
The IUPAC name of N-[(2E,4E)-4-cyano-2-methylhexa-2,4-dienyl]formamide (CID 169197805) is N-[(2E,4E)-4-cyano-2-methylhexa-2,4-dienyl]formamide.
What is the SMILES notation for N-[(2E,4E)-4-cyano-2-methylhexa-2,4-dienyl]formamide?
The canonical SMILES for N-[(2E,4E)-4-cyano-2-methylhexa-2,4-dienyl]formamide is C/C=C(C#N)\C=C(/C)CNC=O.
What is the InChIKey of N-[(2E,4E)-4-cyano-2-methylhexa-2,4-dienyl]formamide?
The InChIKey is BSARIAISTFGGRK-VBAIDPPHSA-N. The full InChI is InChI=1S/C9H12N2O/c1-3-9(5-10)4-8(2)6-11-7-12/h3-4,7H,6H2,1-2H3,(H,11,12)/b8-4+,9-3+.
What are the key properties of N-[(2E,4E)-4-cyano-2-methylhexa-2,4-dienyl]formamide?
N-[(2E,4E)-4-cyano-2-methylhexa-2,4-dienyl]formamide has a molecular weight of 164.21 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4E)-4-cyano-2-methylhexa-2,4-dienyl]formamide is sourced from PubChem (CID 169197805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).