N-[[1-(bromomethyl)cyclohexyl]methyl]pyridazine-4-carboxamide

C13H18BrN3O — CID 113439559

IUPACN-[[1-(bromomethyl)cyclohexyl]methyl]pyridazine-4-carboxamide
SMILESO=C(NCC1(CBr)CCCCC1)c1ccnnc1
InChIInChI=1S/C13H18BrN3O/c14-9-13(5-2-1-3-6-13)10-15-12(18)11-4-7-16-17-8-11/h4,7-8H,1-3,5-6,9-10H2,(H,15,18)
InChIKeyKHFYNJNNCQMNSW-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.55
Rot. Bonds4

About N-[[1-(bromomethyl)cyclohexyl]methyl]pyridazine-4-carboxamide

N-[[1-(bromomethyl)cyclohexyl]methyl]pyridazine-4-carboxamide (PubChem CID 113439559) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is N-[[1-(bromomethyl)cyclohexyl]methyl]pyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[[1-(bromomethyl)cyclohexyl]methyl]pyridazine-4-carboxamide
PubChem CID113439559
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC NameN-[[1-(bromomethyl)cyclohexyl]methyl]pyridazine-4-carboxamide
SMILESO=C(NCC1(CBr)CCCCC1)c1ccnnc1
InChIInChI=1S/C13H18BrN3O/c14-9-13(5-2-1-3-6-13)10-15-12(18)11-4-7-16-17-8-11/h4,7-8H,1-3,5-6,9-10H2,(H,15,18)
InChIKeyKHFYNJNNCQMNSW-UHFFFAOYSA-N
XLogP2.55
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.55
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-(chloromethyl)cyclohexyl]methyl]pyridazine-4-carboxamide
CID 104672791
N-[[1-(bromomethyl)cyclopentyl]methyl]pyridine-4-carboxamide
CID 115364322
N-[1-(bromomethyl)cyclopentyl]pyridazine-4-carboxamide
CID 104672706
N-[[1-(bromomethyl)cyclohexyl]methyl]-1H-pyrazole-4-carboxamide
CID 103969790
3,5-dibromo-N-[[1-(bromomethyl)cyclohexyl]methyl]benzamide
CID 107975224
N-[[1-(bromomethyl)cyclohexyl]methyl]-4-propan-2-ylbenzamide
CID 103969744
N-[[1-(bromomethyl)cyclopentyl]methyl]-1-methylpyrazole-4-carboxamide
CID 115364123
N-[[1-(bromomethyl)cyclohexyl]methyl]-3-chloropyridine-4-carboxamide
CID 103969750
3,5-dibromo-N-[[1-(bromomethyl)cyclopentyl]methyl]benzamide
CID 107975182
N-[[1-(bromomethyl)cyclohexyl]methyl]-6-oxo-1H-pyridine-3-carboxamide
CID 114041003
N-[(3-methylpiperidin-3-yl)methyl]pyridazine-4-carboxamide
CID 104671755
N-[[1-(bromomethyl)cyclohexyl]methyl]-3-chloro-4-hydroxybenzamide
CID 103969636

Frequently Asked Questions

What is the IUPAC name of N-[[1-(bromomethyl)cyclohexyl]methyl]pyridazine-4-carboxamide?
The IUPAC name of N-[[1-(bromomethyl)cyclohexyl]methyl]pyridazine-4-carboxamide (CID 113439559) is N-[[1-(bromomethyl)cyclohexyl]methyl]pyridazine-4-carboxamide.
What is the SMILES notation for N-[[1-(bromomethyl)cyclohexyl]methyl]pyridazine-4-carboxamide?
The canonical SMILES for N-[[1-(bromomethyl)cyclohexyl]methyl]pyridazine-4-carboxamide is O=C(NCC1(CBr)CCCCC1)c1ccnnc1.
What is the InChIKey of N-[[1-(bromomethyl)cyclohexyl]methyl]pyridazine-4-carboxamide?
The InChIKey is KHFYNJNNCQMNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O/c14-9-13(5-2-1-3-6-13)10-15-12(18)11-4-7-16-17-8-11/h4,7-8H,1-3,5-6,9-10H2,(H,15,18).
What are the key properties of N-[[1-(bromomethyl)cyclohexyl]methyl]pyridazine-4-carboxamide?
N-[[1-(bromomethyl)cyclohexyl]methyl]pyridazine-4-carboxamide has a molecular weight of 312.21 g/mol, XLogP of 2.55, 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]pyridazine-4-carboxamide is sourced from PubChem (CID 113439559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).