CID 158102617

C6H4N4O6Sr — CID 158102617

IUPAC—
SMILES[N-]=[N+]=C1C=C([N+](=O)[O-])C([N+](=O)[O-])=C(O)C1O.[Sr]
InChIInChI=1S/C6H4N4O6.Sr/c7-8-2-1-3(9(13)14)4(10(15)16)6(12)5(2)11;/h1,5,11-12H;
InChIKeyFPLGZVFWGGLGRV-UHFFFAOYSA-N
MW315.74 g/mol
LogP-1.14
Rot. Bonds2

About CID 158102617

CID 158102617 (PubChem CID 158102617) has the molecular formula C6H4N4O6Sr and a molecular weight of 315.74 g/mol.

Molecular Properties

Compound NameCID 158102617
PubChem CID158102617
Molecular FormulaC6H4N4O6Sr
Molecular Weight315.74 g/mol
Exact Mass315.92
IUPAC Name—
SMILES[N-]=[N+]=C1C=C([N+](=O)[O-])C([N+](=O)[O-])=C(O)C1O.[Sr]
InChIInChI=1S/C6H4N4O6.Sr/c7-8-2-1-3(9(13)14)4(10(15)16)6(12)5(2)11;/h1,5,11-12H;
InChIKeyFPLGZVFWGGLGRV-UHFFFAOYSA-N
XLogP-1.14
TPSA163.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.74
LogP ≤ 5-1.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-diazo-2,4-dinitrocyclohexa-2,4-dien-1-ol
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N-(6-diazocyclohexa-2,4-dien-1-yl)nitramide
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3-hydroxy-2-methyl-4-nitro-2H-furan-5-one
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2-azido-1,3-dichloro-4-nitrobenzene
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3,5,5-trimethyl-2-nitrocyclohexa-1,3-dien-1-ol
CID 78069449
2,5-dibromo-3-nitrocyclohexa-2,5-diene-1,4-dione
CID 154116675
2-azido-3-nitrobenzoic acid
CID 136655529
3-bromo-2,6-dimethyl-4-nitrocyclohexa-2,4-dien-1-ol
CID 163803650
CID 87277719
CID 87277719
3-methyl-6-nitro-2,4-di(propan-2-yl)phenol
CID 23403382
(2S)-3-acetyl-4-hydroxy-1-(4-hydroxyphenyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 1112584
4-nitrophenol
CID 88714583

Frequently Asked Questions

What is the IUPAC name of CID 158102617?
The IUPAC name of CID 158102617 (CID 158102617) is not available.
What is the SMILES notation for CID 158102617?
The canonical SMILES for CID 158102617 is [N-]=[N+]=C1C=C([N+](=O)[O-])C([N+](=O)[O-])=C(O)C1O.[Sr].
What is the InChIKey of CID 158102617?
The InChIKey is FPLGZVFWGGLGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N4O6.Sr/c7-8-2-1-3(9(13)14)4(10(15)16)6(12)5(2)11;/h1,5,11-12H;.
What are the key properties of CID 158102617?
CID 158102617 has a molecular weight of 315.74 g/mol, XLogP of -1.14, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158102617 is sourced from PubChem (CID 158102617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).