2-[buta-1,3-dien-2-yl(methyl)amino]prop-2-enal

C8H11NO — CID 89194004

IUPAC2-[buta-1,3-dien-2-yl(methyl)amino]prop-2-enal
SMILESC=CC(=C)N(C)C(=C)C=O
InChIInChI=1S/C8H11NO/c1-5-7(2)9(4)8(3)6-10/h5-6H,1-3H2,4H3
InChIKeyADWPKSHKGWGVPK-UHFFFAOYSA-N
MW137.18 g/mol
LogP1.33
Rot. Bonds4

About 2-[buta-1,3-dien-2-yl(methyl)amino]prop-2-enal

2-[buta-1,3-dien-2-yl(methyl)amino]prop-2-enal (PubChem CID 89194004) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 2-[buta-1,3-dien-2-yl(methyl)amino]prop-2-enal.

Molecular Properties

Compound Name2-[buta-1,3-dien-2-yl(methyl)amino]prop-2-enal
PubChem CID89194004
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name2-[buta-1,3-dien-2-yl(methyl)amino]prop-2-enal
SMILESC=CC(=C)N(C)C(=C)C=O
InChIInChI=1S/C8H11NO/c1-5-7(2)9(4)8(3)6-10/h5-6H,1-3H2,4H3
InChIKeyADWPKSHKGWGVPK-UHFFFAOYSA-N
XLogP1.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 2-[buta-1,3-dien-2-yl(methyl)amino]prop-2-enal?
The IUPAC name of 2-[buta-1,3-dien-2-yl(methyl)amino]prop-2-enal (CID 89194004) is 2-[buta-1,3-dien-2-yl(methyl)amino]prop-2-enal.
What is the SMILES notation for 2-[buta-1,3-dien-2-yl(methyl)amino]prop-2-enal?
The canonical SMILES for 2-[buta-1,3-dien-2-yl(methyl)amino]prop-2-enal is C=CC(=C)N(C)C(=C)C=O.
What is the InChIKey of 2-[buta-1,3-dien-2-yl(methyl)amino]prop-2-enal?
The InChIKey is ADWPKSHKGWGVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO/c1-5-7(2)9(4)8(3)6-10/h5-6H,1-3H2,4H3.
What are the key properties of 2-[buta-1,3-dien-2-yl(methyl)amino]prop-2-enal?
2-[buta-1,3-dien-2-yl(methyl)amino]prop-2-enal has a molecular weight of 137.18 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[buta-1,3-dien-2-yl(methyl)amino]prop-2-enal is sourced from PubChem (CID 89194004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).