CID 87882695

C10H8N4NaO7 — CID 87882695

IUPAC—
SMILESCCOC(=O)C(c1ccc([N+](=O)[O-])c2nonc12)[N+](=O)[O-].[Na]
InChIInChI=1S/C10H8N4O7.Na/c1-2-20-10(15)9(14(18)19)5-3-4-6(13(16)17)8-7(5)11-21-12-8;/h3-4,9H,2H2,1H3;
InChIKeyDXGNNNBGWHGVOE-UHFFFAOYSA-N
MW319.19 g/mol
LogP0.63
Rot. Bonds5

About CID 87882695

CID 87882695 (PubChem CID 87882695) has the molecular formula C10H8N4NaO7 and a molecular weight of 319.19 g/mol.

Molecular Properties

Compound NameCID 87882695
PubChem CID87882695
Molecular FormulaC10H8N4NaO7
Molecular Weight319.19 g/mol
Exact Mass319.03
IUPAC Name—
SMILESCCOC(=O)C(c1ccc([N+](=O)[O-])c2nonc12)[N+](=O)[O-].[Na]
InChIInChI=1S/C10H8N4O7.Na/c1-2-20-10(15)9(14(18)19)5-3-4-6(13(16)17)8-7(5)11-21-12-8;/h3-4,9H,2H2,1H3;
InChIKeyDXGNNNBGWHGVOE-UHFFFAOYSA-N
XLogP0.63
TPSA151.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-nitro-2-(4-nitro-2,1,3-benzothiadiazol-7-yl)acetate
CID 22016136
sodium;ethyl 2-cyano-2-(4-nitro-2,1,3-benzoxadiazol-7-yl)acetate;hydride
CID 173183011
4,4-dimethyl-2-(4-nitro-2,1,3-benzoxadiazol-7-yl)-3-oxopentanenitrile
CID 22016121
N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 13452090
N,N-diethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 2836612
3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]propan-1-amine
CID 62348820
2-methyl-6-(4-nitro-2,1,3-benzoxadiazol-7-yl)hexan-3-one
CID 159823876
7-nitro-4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-2,1,3-benzoxadiazole
CID 71764177
ethyl 2-cyano-2-(4-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium-7-yl)acetate
CID 22016142
methane;4-nitro-2,1,3-benzoxadiazole-7-carboxylic acid
CID 159002518
3-[ethyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid
CID 62826369
diethyl 2-(4-methyl-2-nitrophenyl)propanedioate
CID 15892661

Frequently Asked Questions

What is the IUPAC name of CID 87882695?
The IUPAC name of CID 87882695 (CID 87882695) is not available.
What is the SMILES notation for CID 87882695?
The canonical SMILES for CID 87882695 is CCOC(=O)C(c1ccc([N+](=O)[O-])c2nonc12)[N+](=O)[O-].[Na].
What is the InChIKey of CID 87882695?
The InChIKey is DXGNNNBGWHGVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O7.Na/c1-2-20-10(15)9(14(18)19)5-3-4-6(13(16)17)8-7(5)11-21-12-8;/h3-4,9H,2H2,1H3;.
What are the key properties of CID 87882695?
CID 87882695 has a molecular weight of 319.19 g/mol, XLogP of 0.63, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87882695 is sourced from PubChem (CID 87882695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).