(5S)-1-diazo-5-(methylamino)heptane-2,6-dione

C8H13N3O2 — CID 90984124

IUPAC(5S)-1-diazo-5-(methylamino)heptane-2,6-dione
SMILESCN[C@@H](CCC(=O)C=[N+]=[N-])C(C)=O
InChIInChI=1S/C8H13N3O2/c1-6(12)8(10-2)4-3-7(13)5-11-9/h5,8,10H,3-4H2,1-2H3/t8-/m0/s1
InChIKeyVUXYZWUNZUNADY-QMMMGPOBSA-N
MW183.21 g/mol
LogP-0.19
Rot. Bonds6

About (5S)-1-diazo-5-(methylamino)heptane-2,6-dione

(5S)-1-diazo-5-(methylamino)heptane-2,6-dione (PubChem CID 90984124) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is (5S)-1-diazo-5-(methylamino)heptane-2,6-dione.

Molecular Properties

Compound Name(5S)-1-diazo-5-(methylamino)heptane-2,6-dione
PubChem CID90984124
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name(5S)-1-diazo-5-(methylamino)heptane-2,6-dione
SMILESCN[C@@H](CCC(=O)C=[N+]=[N-])C(C)=O
InChIInChI=1S/C8H13N3O2/c1-6(12)8(10-2)4-3-7(13)5-11-9/h5,8,10H,3-4H2,1-2H3/t8-/m0/s1
InChIKeyVUXYZWUNZUNADY-QMMMGPOBSA-N
XLogP-0.19
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-diazo-5-(methylamino)heptane-2,6-dione?
The IUPAC name of (5S)-1-diazo-5-(methylamino)heptane-2,6-dione (CID 90984124) is (5S)-1-diazo-5-(methylamino)heptane-2,6-dione.
What is the SMILES notation for (5S)-1-diazo-5-(methylamino)heptane-2,6-dione?
The canonical SMILES for (5S)-1-diazo-5-(methylamino)heptane-2,6-dione is CN[C@@H](CCC(=O)C=[N+]=[N-])C(C)=O.
What is the InChIKey of (5S)-1-diazo-5-(methylamino)heptane-2,6-dione?
The InChIKey is VUXYZWUNZUNADY-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-6(12)8(10-2)4-3-7(13)5-11-9/h5,8,10H,3-4H2,1-2H3/t8-/m0/s1.
What are the key properties of (5S)-1-diazo-5-(methylamino)heptane-2,6-dione?
(5S)-1-diazo-5-(methylamino)heptane-2,6-dione has a molecular weight of 183.21 g/mol, XLogP of -0.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-diazo-5-(methylamino)heptane-2,6-dione is sourced from PubChem (CID 90984124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).