1-imino-5-methylideneheptane-2,6-dione

C8H11NO2 — CID 154953912

IUPAC1-imino-5-methylideneheptane-2,6-dione
SMILES[H]/N=C/C(=O)CCC(=C)C(C)=O
InChIInChI=1S/C8H11NO2/c1-6(7(2)10)3-4-8(11)5-9/h5,9H,1,3-4H2,2H3/b9-5+
InChIKeyGQSCGQINWCHPKU-WEVVVXLNSA-N
MW153.18 g/mol
LogP1.13
Rot. Bonds5

About 1-imino-5-methylideneheptane-2,6-dione

1-imino-5-methylideneheptane-2,6-dione (PubChem CID 154953912) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 1-imino-5-methylideneheptane-2,6-dione.

Molecular Properties

Compound Name1-imino-5-methylideneheptane-2,6-dione
PubChem CID154953912
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name1-imino-5-methylideneheptane-2,6-dione
SMILES[H]/N=C/C(=O)CCC(=C)C(C)=O
InChIInChI=1S/C8H11NO2/c1-6(7(2)10)3-4-8(11)5-9/h5,9H,1,3-4H2,2H3/b9-5+
InChIKeyGQSCGQINWCHPKU-WEVVVXLNSA-N
XLogP1.13
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-imino-5-methylideneheptane-2,6-dione?
The IUPAC name of 1-imino-5-methylideneheptane-2,6-dione (CID 154953912) is 1-imino-5-methylideneheptane-2,6-dione.
What is the SMILES notation for 1-imino-5-methylideneheptane-2,6-dione?
The canonical SMILES for 1-imino-5-methylideneheptane-2,6-dione is [H]/N=C/C(=O)CCC(=C)C(C)=O.
What is the InChIKey of 1-imino-5-methylideneheptane-2,6-dione?
The InChIKey is GQSCGQINWCHPKU-WEVVVXLNSA-N. The full InChI is InChI=1S/C8H11NO2/c1-6(7(2)10)3-4-8(11)5-9/h5,9H,1,3-4H2,2H3/b9-5+.
What are the key properties of 1-imino-5-methylideneheptane-2,6-dione?
1-imino-5-methylideneheptane-2,6-dione has a molecular weight of 153.18 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-imino-5-methylideneheptane-2,6-dione is sourced from PubChem (CID 154953912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).