CID 175897121

C9H9NNaO7S — CID 175897121

IUPAC—
SMILESCOC(=O)c1ccc([N+](=O)[O-])cc1OS(C)(=O)=O.[Na]
InChIInChI=1S/C9H9NO7S.Na/c1-16-9(11)7-4-3-6(10(12)13)5-8(7)17-18(2,14)15;/h3-5H,1-2H3;
InChIKeyOVOGBGVQZDPTDK-UHFFFAOYSA-N
MW298.23 g/mol
LogP0.34
Rot. Bonds4

About CID 175897121

CID 175897121 (PubChem CID 175897121) has the molecular formula C9H9NNaO7S and a molecular weight of 298.23 g/mol.

Molecular Properties

Compound NameCID 175897121
PubChem CID175897121
Molecular FormulaC9H9NNaO7S
Molecular Weight298.23 g/mol
Exact Mass298.00
IUPAC Name—
SMILESCOC(=O)c1ccc([N+](=O)[O-])cc1OS(C)(=O)=O.[Na]
InChIInChI=1S/C9H9NO7S.Na/c1-16-9(11)7-4-3-6(10(12)13)5-8(7)17-18(2,14)15;/h3-5H,1-2H3;
InChIKeyOVOGBGVQZDPTDK-UHFFFAOYSA-N
XLogP0.34
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.23
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methoxy-4-nitrobenzoate
CID 10798535
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
methyl 2-(tert-butylsulfamoyl)-4-nitrobenzoate
CID 15240542
methyl 2-ethyl-5-nitrobenzoate
CID 54220219
(2-methoxy-5-nitrophenyl) hydrogen sulfate
CID 91556301
(4-nitro-2-sulfooxyphenyl) hydrogen sulfate
CID 15643718
methyl 2-cyclopropyl-4-nitrobenzoate
CID 71252214
2-methoxy-4-nitrobenzoate
CID 6995516
methyl 2-tert-butyl-5-nitrobenzoate
CID 20815738
methyl 5-methylsulfonyl-2-nitrobenzoate
CID 58967438
sodium;hydride;(2-methoxycarbonyl-4-nitrophenyl)methanesulfonic acid
CID 173350618
N,2-dimethoxy-4-nitrobenzamide
CID 44632214

Frequently Asked Questions

What is the IUPAC name of CID 175897121?
The IUPAC name of CID 175897121 (CID 175897121) is not available.
What is the SMILES notation for CID 175897121?
The canonical SMILES for CID 175897121 is COC(=O)c1ccc([N+](=O)[O-])cc1OS(C)(=O)=O.[Na].
What is the InChIKey of CID 175897121?
The InChIKey is OVOGBGVQZDPTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO7S.Na/c1-16-9(11)7-4-3-6(10(12)13)5-8(7)17-18(2,14)15;/h3-5H,1-2H3;.
What are the key properties of CID 175897121?
CID 175897121 has a molecular weight of 298.23 g/mol, XLogP of 0.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175897121 is sourced from PubChem (CID 175897121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).