N-[[1-(bromomethyl)cyclohexyl]methyl]-3,6-dimethylpyridazine-4-carboxamide

C15H22BrN3O — CID 104672795

IUPACN-[[1-(bromomethyl)cyclohexyl]methyl]-3,6-dimethylpyridazine-4-carboxamide
SMILESCc1cc(C(=O)NCC2(CBr)CCCCC2)c(C)nn1
InChIInChI=1S/C15H22BrN3O/c1-11-8-13(12(2)19-18-11)14(20)17-10-15(9-16)6-4-3-5-7-15/h8H,3-7,9-10H2,1-2H3,(H,17,20)
InChIKeyRPHJOEVPCCILIE-UHFFFAOYSA-N
MW340.27 g/mol
LogP3.17
Rot. Bonds4

About N-[[1-(bromomethyl)cyclohexyl]methyl]-3,6-dimethylpyridazine-4-carboxamide

N-[[1-(bromomethyl)cyclohexyl]methyl]-3,6-dimethylpyridazine-4-carboxamide (PubChem CID 104672795) has the molecular formula C15H22BrN3O and a molecular weight of 340.27 g/mol. Its IUPAC name is N-[[1-(bromomethyl)cyclohexyl]methyl]-3,6-dimethylpyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[[1-(bromomethyl)cyclohexyl]methyl]-3,6-dimethylpyridazine-4-carboxamide
PubChem CID104672795
Molecular FormulaC15H22BrN3O
Molecular Weight340.27 g/mol
Exact Mass339.09
IUPAC NameN-[[1-(bromomethyl)cyclohexyl]methyl]-3,6-dimethylpyridazine-4-carboxamide
SMILESCc1cc(C(=O)NCC2(CBr)CCCCC2)c(C)nn1
InChIInChI=1S/C15H22BrN3O/c1-11-8-13(12(2)19-18-11)14(20)17-10-15(9-16)6-4-3-5-7-15/h8H,3-7,9-10H2,1-2H3,(H,17,20)
InChIKeyRPHJOEVPCCILIE-UHFFFAOYSA-N
XLogP3.17
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.27
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(bromomethyl)cyclopentyl]methyl]-3,6-dimethylpyridazine-4-carboxamide
CID 113439554
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3,6-dimethylpyridazine-4-carboxamide
CID 112548491
N-[[1-(bromomethyl)cyclohexyl]methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 103969910
N-[[1-(bromomethyl)cyclopentyl]methyl]-3-hydroxy-2-methylbenzamide
CID 82830831
N-[1-(chloromethyl)cyclopentyl]-3,6-dimethylpyridazine-4-carboxamide
CID 104672614
2,4-dibromo-N-[[1-(bromomethyl)cyclohexyl]methyl]benzamide
CID 107941343
N-[[1-(bromomethyl)cyclohexyl]methyl]-2,5-dihydroxybenzamide
CID 107726103
N-[[1-(bromomethyl)cyclopentyl]methyl]-4-methyl-1,3-oxazole-5-carboxamide
CID 115364372
N-[[1-(bromomethyl)cyclohexyl]methyl]-4,5-dimethylthiophene-2-carboxamide
CID 113359984
3,5-dibromo-N-[[1-(bromomethyl)cyclohexyl]methyl]benzamide
CID 107975224
N-[[1-(bromomethyl)cyclohexyl]methyl]-5-methylfuran-2-carboxamide
CID 113359960
N-[[1-(bromomethyl)cyclohexyl]methyl]-2-hydroxy-5-methoxybenzamide
CID 103969819

Frequently Asked Questions

What is the IUPAC name of N-[[1-(bromomethyl)cyclohexyl]methyl]-3,6-dimethylpyridazine-4-carboxamide?
The IUPAC name of N-[[1-(bromomethyl)cyclohexyl]methyl]-3,6-dimethylpyridazine-4-carboxamide (CID 104672795) is N-[[1-(bromomethyl)cyclohexyl]methyl]-3,6-dimethylpyridazine-4-carboxamide.
What is the SMILES notation for N-[[1-(bromomethyl)cyclohexyl]methyl]-3,6-dimethylpyridazine-4-carboxamide?
The canonical SMILES for N-[[1-(bromomethyl)cyclohexyl]methyl]-3,6-dimethylpyridazine-4-carboxamide is Cc1cc(C(=O)NCC2(CBr)CCCCC2)c(C)nn1.
What is the InChIKey of N-[[1-(bromomethyl)cyclohexyl]methyl]-3,6-dimethylpyridazine-4-carboxamide?
The InChIKey is RPHJOEVPCCILIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O/c1-11-8-13(12(2)19-18-11)14(20)17-10-15(9-16)6-4-3-5-7-15/h8H,3-7,9-10H2,1-2H3,(H,17,20).
What are the key properties of N-[[1-(bromomethyl)cyclohexyl]methyl]-3,6-dimethylpyridazine-4-carboxamide?
N-[[1-(bromomethyl)cyclohexyl]methyl]-3,6-dimethylpyridazine-4-carboxamide has a molecular weight of 340.27 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(bromomethyl)cyclohexyl]methyl]-3,6-dimethylpyridazine-4-carboxamide is sourced from PubChem (CID 104672795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).