CID 70569621

C8H5NNaO6 — CID 70569621

IUPAC—
SMILESO=C(O)c1cccc([N+](=O)[O-])c1C(=O)O.[Na]
InChIInChI=1S/C8H5NO6.Na/c10-7(11)4-2-1-3-5(9(14)15)6(4)8(12)13;/h1-3H,(H,10,11)(H,12,13);
InChIKeyHADJRZPKQVRCBC-UHFFFAOYSA-N
MW234.12 g/mol
LogP0.61
Rot. Bonds3

About CID 70569621

CID 70569621 (PubChem CID 70569621) has the molecular formula C8H5NNaO6 and a molecular weight of 234.12 g/mol.

Molecular Properties

Compound NameCID 70569621
PubChem CID70569621
Molecular FormulaC8H5NNaO6
Molecular Weight234.12 g/mol
Exact Mass234.00
IUPAC Name—
SMILESO=C(O)c1cccc([N+](=O)[O-])c1C(=O)O.[Na]
InChIInChI=1S/C8H5NO6.Na/c10-7(11)4-2-1-3-5(9(14)15)6(4)8(12)13;/h1-3H,(H,10,11)(H,12,13);
InChIKeyHADJRZPKQVRCBC-UHFFFAOYSA-N
XLogP0.61
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.12
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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sodium;2,6-dinitrobenzoic acid;sulfanide
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CID 173336466
2-(2-aminobenzoyl)-6-nitrobenzoic acid
CID 139660057
2-fluoro-6-nitrobenzoic acid
CID 603758
2-chloro-6-nitrobenzoic acid
CID 170923318
sodium;hydride;2-nitrobenzoic acid
CID 173210089
2,3-dinitrobenzoic acid;2-nitrobenzoic acid
CID 160869744
2-[(2-iodophenyl)carbamoyl]-6-nitrobenzoic acid
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Frequently Asked Questions

What is the IUPAC name of CID 70569621?
The IUPAC name of CID 70569621 (CID 70569621) is not available.
What is the SMILES notation for CID 70569621?
The canonical SMILES for CID 70569621 is O=C(O)c1cccc([N+](=O)[O-])c1C(=O)O.[Na].
What is the InChIKey of CID 70569621?
The InChIKey is HADJRZPKQVRCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO6.Na/c10-7(11)4-2-1-3-5(9(14)15)6(4)8(12)13;/h1-3H,(H,10,11)(H,12,13);.
What are the key properties of CID 70569621?
CID 70569621 has a molecular weight of 234.12 g/mol, XLogP of 0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70569621 is sourced from PubChem (CID 70569621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).