sodium 4-amino-2-methoxy-5-nitrobenzoate

C8H7N2NaO5 — CID 21275767

IUPACsodium 4-amino-2-methoxy-5-nitrobenzoate
SMILESCOc1cc(N)c([N+](=O)[O-])cc1C(=O)[O-].[Na+]
InChIInChI=1S/C8H8N2O5.Na/c1-15-7-3-5(9)6(10(13)14)2-4(7)8(11)12;/h2-3H,9H2,1H3,(H,11,12);/q;+1/p-1
InChIKeyFOHLHTOKOWKYMZ-UHFFFAOYSA-M
MW234.14 g/mol
LogP-3.45
Rot. Bonds3

About sodium 4-amino-2-methoxy-5-nitrobenzoate

sodium 4-amino-2-methoxy-5-nitrobenzoate (PubChem CID 21275767) has the molecular formula C8H7N2NaO5 and a molecular weight of 234.14 g/mol. Its IUPAC name is sodium 4-amino-2-methoxy-5-nitrobenzoate.

Molecular Properties

Compound Namesodium 4-amino-2-methoxy-5-nitrobenzoate
PubChem CID21275767
Molecular FormulaC8H7N2NaO5
Molecular Weight234.14 g/mol
Exact Mass234.03
IUPAC Namesodium 4-amino-2-methoxy-5-nitrobenzoate
SMILESCOc1cc(N)c([N+](=O)[O-])cc1C(=O)[O-].[Na+]
InChIInChI=1S/C8H8N2O5.Na/c1-15-7-3-5(9)6(10(13)14)2-4(7)8(11)12;/h2-3H,9H2,1H3,(H,11,12);/q;+1/p-1
InChIKeyFOHLHTOKOWKYMZ-UHFFFAOYSA-M
XLogP-3.45
TPSA118.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.14
LogP ≤ 5-3.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

4-amino-2-methoxy-5-nitrobenzenecarboximidamide
CID 163366548
2-amino-4-methoxy-5-nitrobenzamide
CID 131344074
4-amino-2-fluoro-5-nitrobenzoate
CID 59785336
sodium 4-amino-5-chloro-2-methoxybenzoate
CID 24820370
methyl 4-amino-2-ethoxy-5-nitrobenzoate
CID 15096751
5-methoxy-2-nitro-4-phenyldiazenylaniline
CID 21393323
methyl 2-methoxy-4,5-dinitrobenzoate
CID 165357884
nitro 2-amino-4,5-dimethoxybenzoate
CID 174871974
2-methoxy-4-nitrobenzoate
CID 6995516
2,4-dimethoxy-5-nitrobenzoyl chloride
CID 21406539
1-[4-amino-2-(difluoromethoxy)-5-nitrophenyl]ethanone
CID 171034005
4-amino-5-nitrobenzene-1,2-dicarboxamide
CID 146673880

Frequently Asked Questions

What is the IUPAC name of sodium 4-amino-2-methoxy-5-nitrobenzoate?
The IUPAC name of sodium 4-amino-2-methoxy-5-nitrobenzoate (CID 21275767) is sodium 4-amino-2-methoxy-5-nitrobenzoate.
What is the SMILES notation for sodium 4-amino-2-methoxy-5-nitrobenzoate?
The canonical SMILES for sodium 4-amino-2-methoxy-5-nitrobenzoate is COc1cc(N)c([N+](=O)[O-])cc1C(=O)[O-].[Na+].
What is the InChIKey of sodium 4-amino-2-methoxy-5-nitrobenzoate?
The InChIKey is FOHLHTOKOWKYMZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8N2O5.Na/c1-15-7-3-5(9)6(10(13)14)2-4(7)8(11)12;/h2-3H,9H2,1H3,(H,11,12);/q;+1/p-1.
What are the key properties of sodium 4-amino-2-methoxy-5-nitrobenzoate?
sodium 4-amino-2-methoxy-5-nitrobenzoate has a molecular weight of 234.14 g/mol, XLogP of -3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-amino-2-methoxy-5-nitrobenzoate is sourced from PubChem (CID 21275767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).