1-(methylaminomethylamino)hex-3-ene-2,5-dione

C8H14N2O2 — CID 58843321

IUPAC1-(methylaminomethylamino)hex-3-ene-2,5-dione
SMILESCNCNCC(=O)C=CC(C)=O
InChIInChI=1S/C8H14N2O2/c1-7(11)3-4-8(12)5-10-6-9-2/h3-4,9-10H,5-6H2,1-2H3
InChIKeyRFPCBINRNGCASO-UHFFFAOYSA-N
MW170.21 g/mol
LogP-0.53
Rot. Bonds6

About 1-(methylaminomethylamino)hex-3-ene-2,5-dione

1-(methylaminomethylamino)hex-3-ene-2,5-dione (PubChem CID 58843321) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is 1-(methylaminomethylamino)hex-3-ene-2,5-dione.

Molecular Properties

Compound Name1-(methylaminomethylamino)hex-3-ene-2,5-dione
PubChem CID58843321
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Name1-(methylaminomethylamino)hex-3-ene-2,5-dione
SMILESCNCNCC(=O)C=CC(C)=O
InChIInChI=1S/C8H14N2O2/c1-7(11)3-4-8(12)5-10-6-9-2/h3-4,9-10H,5-6H2,1-2H3
InChIKeyRFPCBINRNGCASO-UHFFFAOYSA-N
XLogP-0.53
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(methylaminomethylamino)hex-3-ene-2,5-dione?
The IUPAC name of 1-(methylaminomethylamino)hex-3-ene-2,5-dione (CID 58843321) is 1-(methylaminomethylamino)hex-3-ene-2,5-dione.
What is the SMILES notation for 1-(methylaminomethylamino)hex-3-ene-2,5-dione?
The canonical SMILES for 1-(methylaminomethylamino)hex-3-ene-2,5-dione is CNCNCC(=O)C=CC(C)=O.
What is the InChIKey of 1-(methylaminomethylamino)hex-3-ene-2,5-dione?
The InChIKey is RFPCBINRNGCASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2/c1-7(11)3-4-8(12)5-10-6-9-2/h3-4,9-10H,5-6H2,1-2H3.
What are the key properties of 1-(methylaminomethylamino)hex-3-ene-2,5-dione?
1-(methylaminomethylamino)hex-3-ene-2,5-dione has a molecular weight of 170.21 g/mol, XLogP of -0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylaminomethylamino)hex-3-ene-2,5-dione is sourced from PubChem (CID 58843321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).