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

C13H18ClN3O — CID 104672791

IUPACN-[[1-(chloromethyl)cyclohexyl]methyl]pyridazine-4-carboxamide
SMILESO=C(NCC1(CCl)CCCCC1)c1ccnnc1
InChIInChI=1S/C13H18ClN3O/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)
InChIKeyAJKSJHOSADAQRB-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.40
Rot. Bonds4

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

N-[[1-(chloromethyl)cyclohexyl]methyl]pyridazine-4-carboxamide (PubChem CID 104672791) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is N-[[1-(chloromethyl)cyclohexyl]methyl]pyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[[1-(chloromethyl)cyclohexyl]methyl]pyridazine-4-carboxamide
PubChem CID104672791
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC NameN-[[1-(chloromethyl)cyclohexyl]methyl]pyridazine-4-carboxamide
SMILESO=C(NCC1(CCl)CCCCC1)c1ccnnc1
InChIInChI=1S/C13H18ClN3O/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)
InChIKeyAJKSJHOSADAQRB-UHFFFAOYSA-N
XLogP2.40
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.40
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)cyclohexyl]methyl]pyridazine-4-carboxamide
CID 113439559
N-[[1-(chloromethyl)cyclohexyl]methyl]pyridine-4-carboxamide
CID 113359945
N-[[1-(chloromethyl)cyclopentyl]methyl]pyridine-3-carboxamide
CID 115364055
3,4-dichloro-N-[[1-(chloromethyl)cyclopentyl]methyl]benzamide
CID 115363928
3-chloro-N-[[1-(chloromethyl)cyclohexyl]methyl]pyridine-4-carboxamide
CID 113359928
5-chloro-N-[[1-(chloromethyl)cyclohexyl]methyl]pyridine-2-carboxamide
CID 113359954
N-[[1-(chloromethyl)cyclohexyl]methyl]-3-fluoropyridine-4-carboxamide
CID 113359929
N-[[1-(chloromethyl)cyclopentyl]methyl]-5-methylpyridine-3-carboxamide
CID 113294750
3-chloro-N-[[1-(chloromethyl)cyclohexyl]methyl]-4-iodobenzamide
CID 103212632
N-[(3-methylpiperidin-3-yl)methyl]pyridazine-4-carboxamide
CID 104671755
3,5-dibromo-N-[[1-(chloromethyl)cyclopentyl]methyl]benzamide
CID 107975178
3-bromo-4-chloro-N-[[1-(chloromethyl)cyclohexyl]methyl]benzamide
CID 107994133

Frequently Asked Questions

What is the IUPAC name of N-[[1-(chloromethyl)cyclohexyl]methyl]pyridazine-4-carboxamide?
The IUPAC name of N-[[1-(chloromethyl)cyclohexyl]methyl]pyridazine-4-carboxamide (CID 104672791) is N-[[1-(chloromethyl)cyclohexyl]methyl]pyridazine-4-carboxamide.
What is the SMILES notation for N-[[1-(chloromethyl)cyclohexyl]methyl]pyridazine-4-carboxamide?
The canonical SMILES for N-[[1-(chloromethyl)cyclohexyl]methyl]pyridazine-4-carboxamide is O=C(NCC1(CCl)CCCCC1)c1ccnnc1.
What is the InChIKey of N-[[1-(chloromethyl)cyclohexyl]methyl]pyridazine-4-carboxamide?
The InChIKey is AJKSJHOSADAQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O/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-(chloromethyl)cyclohexyl]methyl]pyridazine-4-carboxamide?
N-[[1-(chloromethyl)cyclohexyl]methyl]pyridazine-4-carboxamide has a molecular weight of 267.76 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(chloromethyl)cyclohexyl]methyl]pyridazine-4-carboxamide is sourced from PubChem (CID 104672791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).