N-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]acetamide

C8H12N2O — CID 122679488

IUPACN-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]acetamide
SMILESC=C/C=C(\C=C/N)NC(C)=O
InChIInChI=1S/C8H12N2O/c1-3-4-8(5-6-9)10-7(2)11/h3-6H,1,9H2,2H3,(H,10,11)/b6-5-,8-4+
InChIKeyLXDUJUOBKHZMKD-QNMAEOQASA-N
MW152.20 g/mol
LogP0.66
Rot. Bonds3

About N-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]acetamide

N-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]acetamide (PubChem CID 122679488) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is N-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]acetamide.

Molecular Properties

Compound NameN-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]acetamide
PubChem CID122679488
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC NameN-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]acetamide
SMILESC=C/C=C(\C=C/N)NC(C)=O
InChIInChI=1S/C8H12N2O/c1-3-4-8(5-6-9)10-7(2)11/h3-6H,1,9H2,2H3,(H,10,11)/b6-5-,8-4+
InChIKeyLXDUJUOBKHZMKD-QNMAEOQASA-N
XLogP0.66
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]acetamide?
The IUPAC name of N-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]acetamide (CID 122679488) is N-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]acetamide.
What is the SMILES notation for N-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]acetamide?
The canonical SMILES for N-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]acetamide is C=C/C=C(\C=C/N)NC(C)=O.
What is the InChIKey of N-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]acetamide?
The InChIKey is LXDUJUOBKHZMKD-QNMAEOQASA-N. The full InChI is InChI=1S/C8H12N2O/c1-3-4-8(5-6-9)10-7(2)11/h3-6H,1,9H2,2H3,(H,10,11)/b6-5-,8-4+.
What are the key properties of N-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]acetamide?
N-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]acetamide has a molecular weight of 152.20 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]acetamide is sourced from PubChem (CID 122679488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).