N-[(2E,4E)-5-cyanohepta-2,4,6-trien-2-yl]formamide

C9H10N2O — CID 163488499

IUPACN-[(2E,4E)-5-cyanohepta-2,4,6-trien-2-yl]formamide
SMILESC=C/C(C#N)=C\C=C(/C)NC=O
InChIInChI=1S/C9H10N2O/c1-3-9(6-10)5-4-8(2)11-7-12/h3-5,7H,1H2,2H3,(H,11,12)/b8-4+,9-5+
InChIKeyCKPFOOVPFZGCDS-KBXRYBNXSA-N
MW162.19 g/mol
LogP1.27
Rot. Bonds4

About N-[(2E,4E)-5-cyanohepta-2,4,6-trien-2-yl]formamide

N-[(2E,4E)-5-cyanohepta-2,4,6-trien-2-yl]formamide (PubChem CID 163488499) has the molecular formula C9H10N2O and a molecular weight of 162.19 g/mol. Its IUPAC name is N-[(2E,4E)-5-cyanohepta-2,4,6-trien-2-yl]formamide.

Molecular Properties

Compound NameN-[(2E,4E)-5-cyanohepta-2,4,6-trien-2-yl]formamide
PubChem CID163488499
Molecular FormulaC9H10N2O
Molecular Weight162.19 g/mol
Exact Mass162.08
IUPAC NameN-[(2E,4E)-5-cyanohepta-2,4,6-trien-2-yl]formamide
SMILESC=C/C(C#N)=C\C=C(/C)NC=O
InChIInChI=1S/C9H10N2O/c1-3-9(6-10)5-4-8(2)11-7-12/h3-5,7H,1H2,2H3,(H,11,12)/b8-4+,9-5+
InChIKeyCKPFOOVPFZGCDS-KBXRYBNXSA-N
XLogP1.27
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 51.27
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

(2E,4E)-5-cyanohepta-2,4,6-triene-2-sulfonyl chloride;ethane
CID 142529820
N-[(2E,4E)-5-(2H-pyridin-1-yl)hepta-2,4,6-trien-2-yl]formamide
CID 143241309
(3E,5E)-6-cyanoocta-1,3,5,7-tetraene-3-sulfonyl chloride
CID 142529834
2-ethenyl-4-methylpenta-2,4-dienenitrile
CID 123944173
(2E)-2-ethenyl-4-methylsulfonylpenta-2,4-dienenitrile
CID 122468637
(2E)-2-ethenyl-4-methylpenta-2,4-dienenitrile;methanamine
CID 143876446
N-[(3E)-6-methylhepta-1,3,5-trien-3-yl]formamide
CID 142315357
N-[(Z)-1-cyanoprop-1-enyl]formamide
CID 21160166
N-formylprop-2-enamide;bis(propan-2-one)
CID 22614021
(2E,6Z)-2-ethenyl-8-methyl-4,5-dimethylidenenona-2,6,8-trienenitrile
CID 153394347
(2Z)-2-(chloromethylidene)but-3-enenitrile
CID 14047701
buta-1,3-diene;2-methylprop-2-enenitrile;prop-2-enoic acid
CID 157263560

Frequently Asked Questions

What is the IUPAC name of N-[(2E,4E)-5-cyanohepta-2,4,6-trien-2-yl]formamide?
The IUPAC name of N-[(2E,4E)-5-cyanohepta-2,4,6-trien-2-yl]formamide (CID 163488499) is N-[(2E,4E)-5-cyanohepta-2,4,6-trien-2-yl]formamide.
What is the SMILES notation for N-[(2E,4E)-5-cyanohepta-2,4,6-trien-2-yl]formamide?
The canonical SMILES for N-[(2E,4E)-5-cyanohepta-2,4,6-trien-2-yl]formamide is C=C/C(C#N)=C\C=C(/C)NC=O.
What is the InChIKey of N-[(2E,4E)-5-cyanohepta-2,4,6-trien-2-yl]formamide?
The InChIKey is CKPFOOVPFZGCDS-KBXRYBNXSA-N. The full InChI is InChI=1S/C9H10N2O/c1-3-9(6-10)5-4-8(2)11-7-12/h3-5,7H,1H2,2H3,(H,11,12)/b8-4+,9-5+.
What are the key properties of N-[(2E,4E)-5-cyanohepta-2,4,6-trien-2-yl]formamide?
N-[(2E,4E)-5-cyanohepta-2,4,6-trien-2-yl]formamide has a molecular weight of 162.19 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4E)-5-cyanohepta-2,4,6-trien-2-yl]formamide is sourced from PubChem (CID 163488499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).