N-[1-(bromomethyl)cyclohexyl]-6-oxo-1H-pyridazine-3-carboxamide

C12H16BrN3O2 — CID 114040994

IUPACN-[1-(bromomethyl)cyclohexyl]-6-oxo-1H-pyridazine-3-carboxamide
SMILESO=C(NC1(CBr)CCCCC1)c1ccc(=O)[nH]n1
InChIInChI=1S/C12H16BrN3O2/c13-8-12(6-2-1-3-7-12)14-11(18)9-4-5-10(17)16-15-9/h4-5H,1-3,6-8H2,(H,14,18)(H,16,17)
InChIKeyZIPNKURQYWRYCO-UHFFFAOYSA-N
MW314.18 g/mol
LogP1.60
Rot. Bonds3

About N-[1-(bromomethyl)cyclohexyl]-6-oxo-1H-pyridazine-3-carboxamide

N-[1-(bromomethyl)cyclohexyl]-6-oxo-1H-pyridazine-3-carboxamide (PubChem CID 114040994) has the molecular formula C12H16BrN3O2 and a molecular weight of 314.18 g/mol. Its IUPAC name is N-[1-(bromomethyl)cyclohexyl]-6-oxo-1H-pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)cyclohexyl]-6-oxo-1H-pyridazine-3-carboxamide
PubChem CID114040994
Molecular FormulaC12H16BrN3O2
Molecular Weight314.18 g/mol
Exact Mass313.04
IUPAC NameN-[1-(bromomethyl)cyclohexyl]-6-oxo-1H-pyridazine-3-carboxamide
SMILESO=C(NC1(CBr)CCCCC1)c1ccc(=O)[nH]n1
InChIInChI=1S/C12H16BrN3O2/c13-8-12(6-2-1-3-7-12)14-11(18)9-4-5-10(17)16-15-9/h4-5H,1-3,6-8H2,(H,14,18)(H,16,17)
InChIKeyZIPNKURQYWRYCO-UHFFFAOYSA-N
XLogP1.60
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(bromomethyl)oxan-4-yl]-6-oxo-1H-pyridazine-3-carboxamide
CID 106304730
N-[1-(bromomethyl)cyclohexyl]-1H-pyrazole-5-carboxamide
CID 114314078
N-[4-(aminomethyl)oxan-4-yl]-6-oxo-1H-pyridazine-3-carboxamide
CID 106297346
N-[(1-aminocyclohexyl)methyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 119404391
N-[1-(bromomethyl)cyclohexyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 114909406
N-[1-(bromomethyl)cyclopentyl]pyridine-4-carboxamide
CID 114311461
N-(3-methyl-1,1-dioxothiolan-3-yl)-6-oxo-1H-pyridazine-3-carboxamide
CID 42915483
N-[1-(bromomethyl)cyclopentyl]-4-hydroxybenzamide
CID 114311351
N-[1-(bromomethyl)cyclopentyl]pyridazine-4-carboxamide
CID 104672706
N-[1-(bromomethyl)cyclopentyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 114311521
N-[1-(bromomethyl)cyclopentyl]-4-chlorobenzamide
CID 114311465
N-[1-(bromomethyl)cyclohexyl]quinoxaline-6-carboxamide
CID 114314181

Frequently Asked Questions

What is the IUPAC name of N-[1-(bromomethyl)cyclohexyl]-6-oxo-1H-pyridazine-3-carboxamide?
The IUPAC name of N-[1-(bromomethyl)cyclohexyl]-6-oxo-1H-pyridazine-3-carboxamide (CID 114040994) is N-[1-(bromomethyl)cyclohexyl]-6-oxo-1H-pyridazine-3-carboxamide.
What is the SMILES notation for N-[1-(bromomethyl)cyclohexyl]-6-oxo-1H-pyridazine-3-carboxamide?
The canonical SMILES for N-[1-(bromomethyl)cyclohexyl]-6-oxo-1H-pyridazine-3-carboxamide is O=C(NC1(CBr)CCCCC1)c1ccc(=O)[nH]n1.
What is the InChIKey of N-[1-(bromomethyl)cyclohexyl]-6-oxo-1H-pyridazine-3-carboxamide?
The InChIKey is ZIPNKURQYWRYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2/c13-8-12(6-2-1-3-7-12)14-11(18)9-4-5-10(17)16-15-9/h4-5H,1-3,6-8H2,(H,14,18)(H,16,17).
What are the key properties of N-[1-(bromomethyl)cyclohexyl]-6-oxo-1H-pyridazine-3-carboxamide?
N-[1-(bromomethyl)cyclohexyl]-6-oxo-1H-pyridazine-3-carboxamide has a molecular weight of 314.18 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(bromomethyl)cyclohexyl]-6-oxo-1H-pyridazine-3-carboxamide is sourced from PubChem (CID 114040994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).