(4R,7S)-9-imino-4,7-dimethyl-5-methylidenenon-1-ene-3,6-dione

C12H17NO2 — CID 146251028

IUPAC(4R,7S)-9-imino-4,7-dimethyl-5-methylidenenon-1-ene-3,6-dione
SMILES[H]/N=C/C[C@H](C)C(=O)C(=C)[C@@H](C)C(=O)C=C
InChIInChI=1S/C12H17NO2/c1-5-11(14)9(3)10(4)12(15)8(2)6-7-13/h5,7-9,13H,1,4,6H2,2-3H3/b13-7+/t8-,9+/m0/s1
InChIKeyYSOKOBFBSGIIFE-IWLYLNEASA-N
MW207.27 g/mol
LogP2.18
Rot. Bonds7

About (4R,7S)-9-imino-4,7-dimethyl-5-methylidenenon-1-ene-3,6-dione

(4R,7S)-9-imino-4,7-dimethyl-5-methylidenenon-1-ene-3,6-dione (PubChem CID 146251028) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is (4R,7S)-9-imino-4,7-dimethyl-5-methylidenenon-1-ene-3,6-dione.

Molecular Properties

Compound Name(4R,7S)-9-imino-4,7-dimethyl-5-methylidenenon-1-ene-3,6-dione
PubChem CID146251028
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name(4R,7S)-9-imino-4,7-dimethyl-5-methylidenenon-1-ene-3,6-dione
SMILES[H]/N=C/C[C@H](C)C(=O)C(=C)[C@@H](C)C(=O)C=C
InChIInChI=1S/C12H17NO2/c1-5-11(14)9(3)10(4)12(15)8(2)6-7-13/h5,7-9,13H,1,4,6H2,2-3H3/b13-7+/t8-,9+/m0/s1
InChIKeyYSOKOBFBSGIIFE-IWLYLNEASA-N
XLogP2.18
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.18
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 (4R,7S)-9-imino-4,7-dimethyl-5-methylidenenon-1-ene-3,6-dione?
The IUPAC name of (4R,7S)-9-imino-4,7-dimethyl-5-methylidenenon-1-ene-3,6-dione (CID 146251028) is (4R,7S)-9-imino-4,7-dimethyl-5-methylidenenon-1-ene-3,6-dione.
What is the SMILES notation for (4R,7S)-9-imino-4,7-dimethyl-5-methylidenenon-1-ene-3,6-dione?
The canonical SMILES for (4R,7S)-9-imino-4,7-dimethyl-5-methylidenenon-1-ene-3,6-dione is [H]/N=C/C[C@H](C)C(=O)C(=C)[C@@H](C)C(=O)C=C.
What is the InChIKey of (4R,7S)-9-imino-4,7-dimethyl-5-methylidenenon-1-ene-3,6-dione?
The InChIKey is YSOKOBFBSGIIFE-IWLYLNEASA-N. The full InChI is InChI=1S/C12H17NO2/c1-5-11(14)9(3)10(4)12(15)8(2)6-7-13/h5,7-9,13H,1,4,6H2,2-3H3/b13-7+/t8-,9+/m0/s1.
What are the key properties of (4R,7S)-9-imino-4,7-dimethyl-5-methylidenenon-1-ene-3,6-dione?
(4R,7S)-9-imino-4,7-dimethyl-5-methylidenenon-1-ene-3,6-dione has a molecular weight of 207.27 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-9-imino-4,7-dimethyl-5-methylidenenon-1-ene-3,6-dione is sourced from PubChem (CID 146251028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).