2-(4-bromo-3-methyl-5-nitroso-1H-pyrazol-2-ium-2-yl)acetic acid

C6H7BrN3O3+ — CID 163756468

IUPAC2-(4-bromo-3-methyl-5-nitroso-1H-pyrazol-2-ium-2-yl)acetic acid
SMILESCc1c(Br)c(N=O)[nH][n+]1CC(=O)O
InChIInChI=1S/C6H6BrN3O3/c1-3-5(7)6(9-13)8-10(3)2-4(11)12/h2H2,1H3,(H,11,12)/p+1
InChIKeyLUMDUNWQUJVUGB-UHFFFAOYSA-O
MW249.04 g/mol
LogP0.86
Rot. Bonds3

About 2-(4-bromo-3-methyl-5-nitroso-1H-pyrazol-2-ium-2-yl)acetic acid

2-(4-bromo-3-methyl-5-nitroso-1H-pyrazol-2-ium-2-yl)acetic acid (PubChem CID 163756468) has the molecular formula C6H7BrN3O3+ and a molecular weight of 249.04 g/mol. Its IUPAC name is 2-(4-bromo-3-methyl-5-nitroso-1H-pyrazol-2-ium-2-yl)acetic acid.

Molecular Properties

Compound Name2-(4-bromo-3-methyl-5-nitroso-1H-pyrazol-2-ium-2-yl)acetic acid
PubChem CID163756468
Molecular FormulaC6H7BrN3O3+
Molecular Weight249.04 g/mol
Exact Mass247.97
IUPAC Name2-(4-bromo-3-methyl-5-nitroso-1H-pyrazol-2-ium-2-yl)acetic acid
SMILESCc1c(Br)c(N=O)[nH][n+]1CC(=O)O
InChIInChI=1S/C6H6BrN3O3/c1-3-5(7)6(9-13)8-10(3)2-4(11)12/h2H2,1H3,(H,11,12)/p+1
InChIKeyLUMDUNWQUJVUGB-UHFFFAOYSA-O
XLogP0.86
TPSA86.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.04
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(4-Bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)acetic acid
CID 1230022
Methyl 2-(4-bromo-5-methyl-3-nitropyrazolyl)acetate
CID 1270476
2-(4-Bromo-5-methyl-3-nitropyrazol-1-yl)acetate
CID 5078847
2-(5-Amino-4-bromo-3-methylpyrazol-1-yl)acetic acid
CID 63277505

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methyl-5-nitroso-1H-pyrazol-2-ium-2-yl)acetic acid?
The IUPAC name of 2-(4-bromo-3-methyl-5-nitroso-1H-pyrazol-2-ium-2-yl)acetic acid (CID 163756468) is 2-(4-bromo-3-methyl-5-nitroso-1H-pyrazol-2-ium-2-yl)acetic acid.
What is the SMILES notation for 2-(4-bromo-3-methyl-5-nitroso-1H-pyrazol-2-ium-2-yl)acetic acid?
The canonical SMILES for 2-(4-bromo-3-methyl-5-nitroso-1H-pyrazol-2-ium-2-yl)acetic acid is Cc1c(Br)c(N=O)[nH][n+]1CC(=O)O.
What is the InChIKey of 2-(4-bromo-3-methyl-5-nitroso-1H-pyrazol-2-ium-2-yl)acetic acid?
The InChIKey is LUMDUNWQUJVUGB-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H6BrN3O3/c1-3-5(7)6(9-13)8-10(3)2-4(11)12/h2H2,1H3,(H,11,12)/p+1.
What are the key properties of 2-(4-bromo-3-methyl-5-nitroso-1H-pyrazol-2-ium-2-yl)acetic acid?
2-(4-bromo-3-methyl-5-nitroso-1H-pyrazol-2-ium-2-yl)acetic acid has a molecular weight of 249.04 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methyl-5-nitroso-1H-pyrazol-2-ium-2-yl)acetic acid is sourced from PubChem (CID 163756468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).