sodium;methyl 2-amino-4-iodobenzoate;hydroxide

C8H9INNaO3 — CID 172735794

IUPACsodium;methyl 2-amino-4-iodobenzoate;hydroxide
SMILESCOC(=O)c1ccc(I)cc1N.[Na+].[OH-]
InChIInChI=1S/C8H8INO2.Na.H2O/c1-12-8(11)6-3-2-5(9)4-7(6)10;;/h2-4H,10H2,1H3;;1H2/q;+1;/p-1
InChIKeyIKLPKABJYYNUDK-UHFFFAOYSA-M
MW317.06 g/mol
LogP-1.51
Rot. Bonds1

About sodium;methyl 2-amino-4-iodobenzoate;hydroxide

sodium;methyl 2-amino-4-iodobenzoate;hydroxide (PubChem CID 172735794) has the molecular formula C8H9INNaO3 and a molecular weight of 317.06 g/mol. Its IUPAC name is sodium;methyl 2-amino-4-iodobenzoate;hydroxide.

Molecular Properties

Compound Namesodium;methyl 2-amino-4-iodobenzoate;hydroxide
PubChem CID172735794
Molecular FormulaC8H9INNaO3
Molecular Weight317.06 g/mol
Exact Mass316.95
IUPAC Namesodium;methyl 2-amino-4-iodobenzoate;hydroxide
SMILESCOC(=O)c1ccc(I)cc1N.[Na+].[OH-]
InChIInChI=1S/C8H8INO2.Na.H2O/c1-12-8(11)6-3-2-5(9)4-7(6)10;;/h2-4H,10H2,1H3;;1H2/q;+1;/p-1
InChIKeyIKLPKABJYYNUDK-UHFFFAOYSA-M
XLogP-1.51
TPSA82.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.06
LogP ≤ 5-1.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

azane;methyl 2-amino-5-iodobenzoate
CID 122622802
dimethyl 2-amino-5-iodobenzene-1,4-dicarboxylate
CID 156788042
argon;methyl 2-hydroxy-4-iodobenzoate
CID 159067231
methyl 3-amino-5-iodo-2-methylbenzoate
CID 131332770
methyl 2-amino-4-tert-butylbenzoate
CID 45089764
dimethyl 4-amino-6-chlorobenzene-1,3-dicarboxylate
CID 10824163
methyl 2-amino-4-(hydroxymethyl)benzoate
CID 602338
methyl 2-amino-5-(2-chloro-4-iodoanilino)-4-fluorobenzoate
CID 107607620
methyl 2-fluoro-5-iodobenzoate
CID 24820379
methyl 2-amino-4-phenylbenzoate
CID 53412316
methyl 2-amino-4-(fluoromethyl)benzoate
CID 59164407
methyl 2-(aminomethyl)-5-iodobenzoate
CID 44828946

Frequently Asked Questions

What is the IUPAC name of sodium;methyl 2-amino-4-iodobenzoate;hydroxide?
The IUPAC name of sodium;methyl 2-amino-4-iodobenzoate;hydroxide (CID 172735794) is sodium;methyl 2-amino-4-iodobenzoate;hydroxide.
What is the SMILES notation for sodium;methyl 2-amino-4-iodobenzoate;hydroxide?
The canonical SMILES for sodium;methyl 2-amino-4-iodobenzoate;hydroxide is COC(=O)c1ccc(I)cc1N.[Na+].[OH-].
What is the InChIKey of sodium;methyl 2-amino-4-iodobenzoate;hydroxide?
The InChIKey is IKLPKABJYYNUDK-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8INO2.Na.H2O/c1-12-8(11)6-3-2-5(9)4-7(6)10;;/h2-4H,10H2,1H3;;1H2/q;+1;/p-1.
What are the key properties of sodium;methyl 2-amino-4-iodobenzoate;hydroxide?
sodium;methyl 2-amino-4-iodobenzoate;hydroxide has a molecular weight of 317.06 g/mol, XLogP of -1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;methyl 2-amino-4-iodobenzoate;hydroxide is sourced from PubChem (CID 172735794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).