potassium 3,4-diaminobenzoate

C7H7KN2O2 — CID 67545593

IUPACpotassium 3,4-diaminobenzoate
SMILESNc1ccc(C(=O)[O-])cc1N.[K+]
InChIInChI=1S/C7H8N2O2.K/c8-5-2-1-4(7(10)11)3-6(5)9;/h1-3H,8-9H2,(H,10,11);/q;+1/p-1
InChIKeyPBCSBQUGPCCQOQ-UHFFFAOYSA-M
MW190.24 g/mol
LogP-3.78
Rot. Bonds1

About potassium 3,4-diaminobenzoate

potassium 3,4-diaminobenzoate (PubChem CID 67545593) has the molecular formula C7H7KN2O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is potassium 3,4-diaminobenzoate.

Molecular Properties

Compound Namepotassium 3,4-diaminobenzoate
PubChem CID67545593
Molecular FormulaC7H7KN2O2
Molecular Weight190.24 g/mol
Exact Mass190.01
IUPAC Namepotassium 3,4-diaminobenzoate
SMILESNc1ccc(C(=O)[O-])cc1N.[K+]
InChIInChI=1S/C7H8N2O2.K/c8-5-2-1-4(7(10)11)3-6(5)9;/h1-3H,8-9H2,(H,10,11);/q;+1/p-1
InChIKeyPBCSBQUGPCCQOQ-UHFFFAOYSA-M
XLogP-3.78
TPSA92.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 5-3.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hexakis(2-aminoterephthalate);octakis(oxygen(2-));octakis(titanium(4+));tetrahydroxide
CID 154703048
dipotassium;terephthalate
CID 25981
heptakis(4-aminobenzoate);manganese
CID 101030419
cesium 3-aminobenzoate
CID 134897140
magnesium naphthalene-2,6-dicarboxylate
CID 67200509
tris(naphthalene-2,6-dicarboxylate);bis(ruthenium(3+))
CID 175019109
dilithium;terephthalate
CID 14361651
terephthalate;vanadium(4+)
CID 157213578
anthracene-2,6-dicarboxylate
CID 86309851
fluoro 3,4-diaminobenzoate
CID 142205723
potassium naphthalene-2-carboxylate
CID 23664129
sodium 2,5-diaminobenzoate
CID 172707427

Frequently Asked Questions

What is the IUPAC name of potassium 3,4-diaminobenzoate?
The IUPAC name of potassium 3,4-diaminobenzoate (CID 67545593) is potassium 3,4-diaminobenzoate.
What is the SMILES notation for potassium 3,4-diaminobenzoate?
The canonical SMILES for potassium 3,4-diaminobenzoate is Nc1ccc(C(=O)[O-])cc1N.[K+].
What is the InChIKey of potassium 3,4-diaminobenzoate?
The InChIKey is PBCSBQUGPCCQOQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8N2O2.K/c8-5-2-1-4(7(10)11)3-6(5)9;/h1-3H,8-9H2,(H,10,11);/q;+1/p-1.
What are the key properties of potassium 3,4-diaminobenzoate?
potassium 3,4-diaminobenzoate has a molecular weight of 190.24 g/mol, XLogP of -3.78, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3,4-diaminobenzoate is sourced from PubChem (CID 67545593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).