N-[4-(bromomethyl)oxan-4-yl]-6-oxo-1H-pyridazine-3-carboxamide

C11H14BrN3O3 — CID 106304730

IUPACN-[4-(bromomethyl)oxan-4-yl]-6-oxo-1H-pyridazine-3-carboxamide
SMILESO=C(NC1(CBr)CCOCC1)c1ccc(=O)[nH]n1
InChIInChI=1S/C11H14BrN3O3/c12-7-11(3-5-18-6-4-11)13-10(17)8-1-2-9(16)15-14-8/h1-2H,3-7H2,(H,13,17)(H,15,16)
InChIKeyGCVSDHWWXRJZMO-UHFFFAOYSA-N
MW316.16 g/mol
LogP0.44
Rot. Bonds3

About N-[4-(bromomethyl)oxan-4-yl]-6-oxo-1H-pyridazine-3-carboxamide

N-[4-(bromomethyl)oxan-4-yl]-6-oxo-1H-pyridazine-3-carboxamide (PubChem CID 106304730) has the molecular formula C11H14BrN3O3 and a molecular weight of 316.16 g/mol. Its IUPAC name is N-[4-(bromomethyl)oxan-4-yl]-6-oxo-1H-pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(bromomethyl)oxan-4-yl]-6-oxo-1H-pyridazine-3-carboxamide
PubChem CID106304730
Molecular FormulaC11H14BrN3O3
Molecular Weight316.16 g/mol
Exact Mass315.02
IUPAC NameN-[4-(bromomethyl)oxan-4-yl]-6-oxo-1H-pyridazine-3-carboxamide
SMILESO=C(NC1(CBr)CCOCC1)c1ccc(=O)[nH]n1
InChIInChI=1S/C11H14BrN3O3/c12-7-11(3-5-18-6-4-11)13-10(17)8-1-2-9(16)15-14-8/h1-2H,3-7H2,(H,13,17)(H,15,16)
InChIKeyGCVSDHWWXRJZMO-UHFFFAOYSA-N
XLogP0.44
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.16
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(aminomethyl)oxan-4-yl]-6-oxo-1H-pyridazine-3-carboxamide
CID 106297346
N-[1-(bromomethyl)cyclohexyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 114040994
N-[3-(bromomethyl)oxolan-3-yl]-2H-triazole-4-carboxamide
CID 130948425
N-[4-(bromomethyl)oxan-4-yl]-4-chlorobenzamide
CID 106300976
N-[4-(bromomethyl)oxan-4-yl]-4-tert-butylbenzamide
CID 106301059
2-bromo-N-[4-(bromomethyl)oxan-4-yl]benzamide
CID 106304763
N-[4-(bromomethyl)oxan-4-yl]-3-hydroxybenzamide
CID 106304718
N-[4-(bromomethyl)oxan-4-yl]-4-methoxybenzamide
CID 114170583
N-[4-(bromomethyl)oxan-4-yl]-4-methylsulfanylbenzamide
CID 106304741
N-[4-(bromomethyl)oxan-4-yl]-4-(dimethylamino)benzamide
CID 106300880
N-[4-(bromomethyl)oxan-4-yl]-4-nitro-1H-pyrrole-2-carboxamide
CID 106301043
N-[4-(bromomethyl)oxan-4-yl]-3-chlorothiophene-2-carboxamide
CID 106304812

Frequently Asked Questions

What is the IUPAC name of N-[4-(bromomethyl)oxan-4-yl]-6-oxo-1H-pyridazine-3-carboxamide?
The IUPAC name of N-[4-(bromomethyl)oxan-4-yl]-6-oxo-1H-pyridazine-3-carboxamide (CID 106304730) is N-[4-(bromomethyl)oxan-4-yl]-6-oxo-1H-pyridazine-3-carboxamide.
What is the SMILES notation for N-[4-(bromomethyl)oxan-4-yl]-6-oxo-1H-pyridazine-3-carboxamide?
The canonical SMILES for N-[4-(bromomethyl)oxan-4-yl]-6-oxo-1H-pyridazine-3-carboxamide is O=C(NC1(CBr)CCOCC1)c1ccc(=O)[nH]n1.
What is the InChIKey of N-[4-(bromomethyl)oxan-4-yl]-6-oxo-1H-pyridazine-3-carboxamide?
The InChIKey is GCVSDHWWXRJZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O3/c12-7-11(3-5-18-6-4-11)13-10(17)8-1-2-9(16)15-14-8/h1-2H,3-7H2,(H,13,17)(H,15,16).
What are the key properties of N-[4-(bromomethyl)oxan-4-yl]-6-oxo-1H-pyridazine-3-carboxamide?
N-[4-(bromomethyl)oxan-4-yl]-6-oxo-1H-pyridazine-3-carboxamide has a molecular weight of 316.16 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(bromomethyl)oxan-4-yl]-6-oxo-1H-pyridazine-3-carboxamide is sourced from PubChem (CID 106304730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).