4-bromo-5-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-2-methylpyridazin-3-one

C14H20BrN3O2 — CID 75374198

IUPAC4-bromo-5-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-2-methylpyridazin-3-one
SMILESCCOC1CC(Nc2cnn(C)c(=O)c2Br)C12CCC2
InChIInChI=1S/C14H20BrN3O2/c1-3-20-11-7-10(14(11)5-4-6-14)17-9-8-16-18(2)13(19)12(9)15/h8,10-11,17H,3-7H2,1-2H3
InChIKeySYBVOQKKFXHVME-UHFFFAOYSA-N
MW342.24 g/mol
LogP2.30
Rot. Bonds4

About 4-bromo-5-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-2-methylpyridazin-3-one

4-bromo-5-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-2-methylpyridazin-3-one (PubChem CID 75374198) has the molecular formula C14H20BrN3O2 and a molecular weight of 342.24 g/mol. Its IUPAC name is 4-bromo-5-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-2-methylpyridazin-3-one
PubChem CID75374198
Molecular FormulaC14H20BrN3O2
Molecular Weight342.24 g/mol
Exact Mass341.07
IUPAC Name4-bromo-5-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-2-methylpyridazin-3-one
SMILESCCOC1CC(Nc2cnn(C)c(=O)c2Br)C12CCC2
InChIInChI=1S/C14H20BrN3O2/c1-3-20-11-7-10(14(11)5-4-6-14)17-9-8-16-18(2)13(19)12(9)15/h8,10-11,17H,3-7H2,1-2H3
InChIKeySYBVOQKKFXHVME-UHFFFAOYSA-N
XLogP2.30
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-2-methylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-2-methylpyridazin-3-one (CID 75374198) is 4-bromo-5-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-2-methylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-2-methylpyridazin-3-one is CCOC1CC(Nc2cnn(C)c(=O)c2Br)C12CCC2.
What is the InChIKey of 4-bromo-5-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-2-methylpyridazin-3-one?
The InChIKey is SYBVOQKKFXHVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O2/c1-3-20-11-7-10(14(11)5-4-6-14)17-9-8-16-18(2)13(19)12(9)15/h8,10-11,17H,3-7H2,1-2H3.
What are the key properties of 4-bromo-5-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-2-methylpyridazin-3-one?
4-bromo-5-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-2-methylpyridazin-3-one has a molecular weight of 342.24 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-2-methylpyridazin-3-one is sourced from PubChem (CID 75374198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).