2-[(1-amino-2-methyl-3-nitro-1-oxohex-5-en-2-yl)diazenyl]-2-methyl-3-nitrohex-5-enamide

C14H22N6O6 — CID 151854561

IUPAC2-[(1-amino-2-methyl-3-nitro-1-oxohex-5-en-2-yl)diazenyl]-2-methyl-3-nitrohex-5-enamide
SMILESC=CCC([N+](=O)[O-])C(C)(/N=N/C(C)(C(N)=O)C(CC=C)[N+](=O)[O-])C(N)=O
InChIInChI=1S/C14H22N6O6/c1-5-7-9(19(23)24)13(3,11(15)21)17-18-14(4,12(16)22)10(8-6-2)20(25)26/h5-6,9-10H,1-2,7-8H2,3-4H3,(H2,15,21)(H2,16,22)/b18-17+
InChIKeySJKDLQWRTMRBHV-ISLYRVAYSA-N
MW370.37 g/mol
LogP0.37
Rot. Bonds12

About 2-[(1-amino-2-methyl-3-nitro-1-oxohex-5-en-2-yl)diazenyl]-2-methyl-3-nitrohex-5-enamide

2-[(1-amino-2-methyl-3-nitro-1-oxohex-5-en-2-yl)diazenyl]-2-methyl-3-nitrohex-5-enamide (PubChem CID 151854561) has the molecular formula C14H22N6O6 and a molecular weight of 370.37 g/mol. Its IUPAC name is 2-[(1-amino-2-methyl-3-nitro-1-oxohex-5-en-2-yl)diazenyl]-2-methyl-3-nitrohex-5-enamide.

Molecular Properties

Compound Name2-[(1-amino-2-methyl-3-nitro-1-oxohex-5-en-2-yl)diazenyl]-2-methyl-3-nitrohex-5-enamide
PubChem CID151854561
Molecular FormulaC14H22N6O6
Molecular Weight370.37 g/mol
Exact Mass370.16
IUPAC Name2-[(1-amino-2-methyl-3-nitro-1-oxohex-5-en-2-yl)diazenyl]-2-methyl-3-nitrohex-5-enamide
SMILESC=CCC([N+](=O)[O-])C(C)(/N=N/C(C)(C(N)=O)C(CC=C)[N+](=O)[O-])C(N)=O
InChIInChI=1S/C14H22N6O6/c1-5-7-9(19(23)24)13(3,11(15)21)17-18-14(4,12(16)22)10(8-6-2)20(25)26/h5-6,9-10H,1-2,7-8H2,3-4H3,(H2,15,21)(H2,16,22)/b18-17+
InChIKeySJKDLQWRTMRBHV-ISLYRVAYSA-N
XLogP0.37
TPSA197.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-amino-2-methyl-3-nitro-1-oxohex-5-en-2-yl)diazenyl]-2-methyl-3-nitrohex-5-enamide?
The IUPAC name of 2-[(1-amino-2-methyl-3-nitro-1-oxohex-5-en-2-yl)diazenyl]-2-methyl-3-nitrohex-5-enamide (CID 151854561) is 2-[(1-amino-2-methyl-3-nitro-1-oxohex-5-en-2-yl)diazenyl]-2-methyl-3-nitrohex-5-enamide.
What is the SMILES notation for 2-[(1-amino-2-methyl-3-nitro-1-oxohex-5-en-2-yl)diazenyl]-2-methyl-3-nitrohex-5-enamide?
The canonical SMILES for 2-[(1-amino-2-methyl-3-nitro-1-oxohex-5-en-2-yl)diazenyl]-2-methyl-3-nitrohex-5-enamide is C=CCC([N+](=O)[O-])C(C)(/N=N/C(C)(C(N)=O)C(CC=C)[N+](=O)[O-])C(N)=O.
What is the InChIKey of 2-[(1-amino-2-methyl-3-nitro-1-oxohex-5-en-2-yl)diazenyl]-2-methyl-3-nitrohex-5-enamide?
The InChIKey is SJKDLQWRTMRBHV-ISLYRVAYSA-N. The full InChI is InChI=1S/C14H22N6O6/c1-5-7-9(19(23)24)13(3,11(15)21)17-18-14(4,12(16)22)10(8-6-2)20(25)26/h5-6,9-10H,1-2,7-8H2,3-4H3,(H2,15,21)(H2,16,22)/b18-17+.
What are the key properties of 2-[(1-amino-2-methyl-3-nitro-1-oxohex-5-en-2-yl)diazenyl]-2-methyl-3-nitrohex-5-enamide?
2-[(1-amino-2-methyl-3-nitro-1-oxohex-5-en-2-yl)diazenyl]-2-methyl-3-nitrohex-5-enamide has a molecular weight of 370.37 g/mol, XLogP of 0.37, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-amino-2-methyl-3-nitro-1-oxohex-5-en-2-yl)diazenyl]-2-methyl-3-nitrohex-5-enamide is sourced from PubChem (CID 151854561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).