6-imino-3-methylideneheptane-2,4-dione

C8H11NO2 — CID 123193964

IUPAC6-imino-3-methylideneheptane-2,4-dione
SMILES[H]/N=C(\C)CC(=O)C(=C)C(C)=O
InChIInChI=1S/C8H11NO2/c1-5(9)4-8(11)6(2)7(3)10/h9H,2,4H2,1,3H3/b9-5+
InChIKeyXAOSFRPTSLGBDD-WEVVVXLNSA-N
MW153.18 g/mol
LogP1.13
Rot. Bonds4

About 6-imino-3-methylideneheptane-2,4-dione

6-imino-3-methylideneheptane-2,4-dione (PubChem CID 123193964) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 6-imino-3-methylideneheptane-2,4-dione.

Molecular Properties

Compound Name6-imino-3-methylideneheptane-2,4-dione
PubChem CID123193964
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name6-imino-3-methylideneheptane-2,4-dione
SMILES[H]/N=C(\C)CC(=O)C(=C)C(C)=O
InChIInChI=1S/C8H11NO2/c1-5(9)4-8(11)6(2)7(3)10/h9H,2,4H2,1,3H3/b9-5+
InChIKeyXAOSFRPTSLGBDD-WEVVVXLNSA-N
XLogP1.13
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

7-Imino-4-methyl-6-methylideneoct-1-ene-3,5-dione
CID 123808404
3-Ethylidene-5-iminohexane-2,4-dione
CID 123872207
7-Iminooct-1-en-3-one
CID 129045735
10-Imino-2-methylundec-1-ene-3,8-dione
CID 155055760
9-Imino-2-methyldec-1-en-3-one
CID 158349859

Frequently Asked Questions

What is the IUPAC name of 6-imino-3-methylideneheptane-2,4-dione?
The IUPAC name of 6-imino-3-methylideneheptane-2,4-dione (CID 123193964) is 6-imino-3-methylideneheptane-2,4-dione.
What is the SMILES notation for 6-imino-3-methylideneheptane-2,4-dione?
The canonical SMILES for 6-imino-3-methylideneheptane-2,4-dione is [H]/N=C(\C)CC(=O)C(=C)C(C)=O.
What is the InChIKey of 6-imino-3-methylideneheptane-2,4-dione?
The InChIKey is XAOSFRPTSLGBDD-WEVVVXLNSA-N. The full InChI is InChI=1S/C8H11NO2/c1-5(9)4-8(11)6(2)7(3)10/h9H,2,4H2,1,3H3/b9-5+.
What are the key properties of 6-imino-3-methylideneheptane-2,4-dione?
6-imino-3-methylideneheptane-2,4-dione has a molecular weight of 153.18 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-3-methylideneheptane-2,4-dione is sourced from PubChem (CID 123193964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).