sodium;hydride;2-methoxycarbonyl-6-nitrobenzoic acid

C9H8NNaO6 — CID 173336466

IUPACsodium;hydride;2-methoxycarbonyl-6-nitrobenzoic acid
SMILESCOC(=O)c1cccc([N+](=O)[O-])c1C(=O)O.[H-].[Na+]
InChIInChI=1S/C9H7NO6.Na.H/c1-16-9(13)5-3-2-4-6(10(14)15)7(5)8(11)12;;/h2-4H,1H3,(H,11,12);;/q;+1;-1
InChIKeyQRVBZNPVWWJWJE-UHFFFAOYSA-N
MW249.15 g/mol
LogP-1.80
Rot. Bonds3

About sodium;hydride;2-methoxycarbonyl-6-nitrobenzoic acid

sodium;hydride;2-methoxycarbonyl-6-nitrobenzoic acid (PubChem CID 173336466) has the molecular formula C9H8NNaO6 and a molecular weight of 249.15 g/mol. Its IUPAC name is sodium;hydride;2-methoxycarbonyl-6-nitrobenzoic acid.

Molecular Properties

Compound Namesodium;hydride;2-methoxycarbonyl-6-nitrobenzoic acid
PubChem CID173336466
Molecular FormulaC9H8NNaO6
Molecular Weight249.15 g/mol
Exact Mass249.02
IUPAC Namesodium;hydride;2-methoxycarbonyl-6-nitrobenzoic acid
SMILESCOC(=O)c1cccc([N+](=O)[O-])c1C(=O)O.[H-].[Na+]
InChIInChI=1S/C9H7NO6.Na.H/c1-16-9(13)5-3-2-4-6(10(14)15)7(5)8(11)12;;/h2-4H,1H3,(H,11,12);;/q;+1;-1
InChIKeyQRVBZNPVWWJWJE-UHFFFAOYSA-N
XLogP-1.80
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.15
LogP ≤ 5-1.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

methyl 2-benzoyl-3-nitrobenzoate
CID 13401215
sodium 2-carboxy-3-nitrobenzoate
CID 70569623
methyl 2-methyl-6-nitrobenzoate;2-methyl-6-nitrobenzoic acid
CID 158472123
CID 70569621
CID 70569621
4,5-dimethoxyphthalic acid;3-nitrophthalic acid
CID 158686651
sodium;2,6-dinitrobenzoic acid;sulfanide
CID 174749266
methyl 2-(2-nitrobenzoyl)benzoate
CID 174908464
2-butan-2-yloxycarbonyl-6-nitrobenzoic acid
CID 67718715
methyl 2-(2-ethoxy-2-oxoacetyl)-3-nitrobenzoate
CID 117451167
N,N-diethylethanamine;3-nitrophthalic acid
CID 173102006
methyl 2-[bromo(dihydroxy)methyl]-3-nitrobenzoate
CID 143994385
1,2-dichloroethane;methyl 2-carbonazidoyl-3-nitrobenzoate
CID 161233819

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;2-methoxycarbonyl-6-nitrobenzoic acid?
The IUPAC name of sodium;hydride;2-methoxycarbonyl-6-nitrobenzoic acid (CID 173336466) is sodium;hydride;2-methoxycarbonyl-6-nitrobenzoic acid.
What is the SMILES notation for sodium;hydride;2-methoxycarbonyl-6-nitrobenzoic acid?
The canonical SMILES for sodium;hydride;2-methoxycarbonyl-6-nitrobenzoic acid is COC(=O)c1cccc([N+](=O)[O-])c1C(=O)O.[H-].[Na+].
What is the InChIKey of sodium;hydride;2-methoxycarbonyl-6-nitrobenzoic acid?
The InChIKey is QRVBZNPVWWJWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO6.Na.H/c1-16-9(13)5-3-2-4-6(10(14)15)7(5)8(11)12;;/h2-4H,1H3,(H,11,12);;/q;+1;-1.
What are the key properties of sodium;hydride;2-methoxycarbonyl-6-nitrobenzoic acid?
sodium;hydride;2-methoxycarbonyl-6-nitrobenzoic acid has a molecular weight of 249.15 g/mol, XLogP of -1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;2-methoxycarbonyl-6-nitrobenzoic acid is sourced from PubChem (CID 173336466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).