cinnolin-4-amine;methanesulfonic acid

C9H11N3O3S — CID 174552830

IUPACcinnolin-4-amine;methanesulfonic acid
SMILESCS(=O)(=O)O.Nc1cnnc2ccccc12
InChIInChI=1S/C8H7N3.CH4O3S/c9-7-5-10-11-8-4-2-1-3-6(7)8;1-5(2,3)4/h1-5H,(H2,9,11);1H3,(H,2,3,4)
InChIKeyBNBYINWEAKJMQV-UHFFFAOYSA-N
MW241.27 g/mol
LogP0.72
Rot. Bonds

About cinnolin-4-amine;methanesulfonic acid

cinnolin-4-amine;methanesulfonic acid (PubChem CID 174552830) has the molecular formula C9H11N3O3S and a molecular weight of 241.27 g/mol. Its IUPAC name is cinnolin-4-amine;methanesulfonic acid.

Molecular Properties

Compound Namecinnolin-4-amine;methanesulfonic acid
PubChem CID174552830
Molecular FormulaC9H11N3O3S
Molecular Weight241.27 g/mol
Exact Mass241.05
IUPAC Namecinnolin-4-amine;methanesulfonic acid
SMILESCS(=O)(=O)O.Nc1cnnc2ccccc12
InChIInChI=1S/C8H7N3.CH4O3S/c9-7-5-10-11-8-4-2-1-3-6(7)8;1-5(2,3)4/h1-5H,(H2,9,11);1H3,(H,2,3,4)
InChIKeyBNBYINWEAKJMQV-UHFFFAOYSA-N
XLogP0.72
TPSA106.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

cinnolin-4-amine;hydrochloride
CID 171504338
4-ethylcinnoline
CID 54530021
cinnolin-4-ylhydrazine
CID 39733519
N-methylcinnolin-4-amine
CID 6412705
methyl 4-amino-1-cinnolin-4-ylpyrazole-3-carboxylate
CID 107346195
2-cinnolin-4-ylsulfanylpropanoic acid
CID 60694987
2-amino-2-cinnolin-4-ylacetamide
CID 169193270
cinnoline-4-sulfinic acid
CID 67246299
N-propan-2-ylcinnolin-4-amine
CID 39733520
N-cinnolin-4-ylformamide
CID 87322157
1,4-benzodiazepin-5-one;methanesulfonic acid
CID 172839879
3-(cinnolin-4-ylamino)-2-hydroxypropanamide
CID 114153484

Frequently Asked Questions

What is the IUPAC name of cinnolin-4-amine;methanesulfonic acid?
The IUPAC name of cinnolin-4-amine;methanesulfonic acid (CID 174552830) is cinnolin-4-amine;methanesulfonic acid.
What is the SMILES notation for cinnolin-4-amine;methanesulfonic acid?
The canonical SMILES for cinnolin-4-amine;methanesulfonic acid is CS(=O)(=O)O.Nc1cnnc2ccccc12.
What is the InChIKey of cinnolin-4-amine;methanesulfonic acid?
The InChIKey is BNBYINWEAKJMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3.CH4O3S/c9-7-5-10-11-8-4-2-1-3-6(7)8;1-5(2,3)4/h1-5H,(H2,9,11);1H3,(H,2,3,4).
What are the key properties of cinnolin-4-amine;methanesulfonic acid?
cinnolin-4-amine;methanesulfonic acid has a molecular weight of 241.27 g/mol, XLogP of 0.72, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cinnolin-4-amine;methanesulfonic acid is sourced from PubChem (CID 174552830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).