N-[2-(2-bromoethyl)pentyl]-6-oxo-1H-pyridazine-3-carboxamide

C12H18BrN3O2 — CID 106118091

IUPACN-[2-(2-bromoethyl)pentyl]-6-oxo-1H-pyridazine-3-carboxamide
SMILESCCCC(CCBr)CNC(=O)c1ccc(=O)[nH]n1
InChIInChI=1S/C12H18BrN3O2/c1-2-3-9(6-7-13)8-14-12(18)10-4-5-11(17)16-15-10/h4-5,9H,2-3,6-8H2,1H3,(H,14,18)(H,16,17)
InChIKeyLBUSYCDQQFBBMO-UHFFFAOYSA-N
MW316.20 g/mol
LogP1.70
Rot. Bonds7

About N-[2-(2-bromoethyl)pentyl]-6-oxo-1H-pyridazine-3-carboxamide

N-[2-(2-bromoethyl)pentyl]-6-oxo-1H-pyridazine-3-carboxamide (PubChem CID 106118091) has the molecular formula C12H18BrN3O2 and a molecular weight of 316.20 g/mol. Its IUPAC name is N-[2-(2-bromoethyl)pentyl]-6-oxo-1H-pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2-bromoethyl)pentyl]-6-oxo-1H-pyridazine-3-carboxamide
PubChem CID106118091
Molecular FormulaC12H18BrN3O2
Molecular Weight316.20 g/mol
Exact Mass315.06
IUPAC NameN-[2-(2-bromoethyl)pentyl]-6-oxo-1H-pyridazine-3-carboxamide
SMILESCCCC(CCBr)CNC(=O)c1ccc(=O)[nH]n1
InChIInChI=1S/C12H18BrN3O2/c1-2-3-9(6-7-13)8-14-12(18)10-4-5-11(17)16-15-10/h4-5,9H,2-3,6-8H2,1H3,(H,14,18)(H,16,17)
InChIKeyLBUSYCDQQFBBMO-UHFFFAOYSA-N
XLogP1.70
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromoethyl)pentyl]-6-oxo-1H-pyridazine-3-carboxamide?
The IUPAC name of N-[2-(2-bromoethyl)pentyl]-6-oxo-1H-pyridazine-3-carboxamide (CID 106118091) is N-[2-(2-bromoethyl)pentyl]-6-oxo-1H-pyridazine-3-carboxamide.
What is the SMILES notation for N-[2-(2-bromoethyl)pentyl]-6-oxo-1H-pyridazine-3-carboxamide?
The canonical SMILES for N-[2-(2-bromoethyl)pentyl]-6-oxo-1H-pyridazine-3-carboxamide is CCCC(CCBr)CNC(=O)c1ccc(=O)[nH]n1.
What is the InChIKey of N-[2-(2-bromoethyl)pentyl]-6-oxo-1H-pyridazine-3-carboxamide?
The InChIKey is LBUSYCDQQFBBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O2/c1-2-3-9(6-7-13)8-14-12(18)10-4-5-11(17)16-15-10/h4-5,9H,2-3,6-8H2,1H3,(H,14,18)(H,16,17).
What are the key properties of N-[2-(2-bromoethyl)pentyl]-6-oxo-1H-pyridazine-3-carboxamide?
N-[2-(2-bromoethyl)pentyl]-6-oxo-1H-pyridazine-3-carboxamide has a molecular weight of 316.20 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromoethyl)pentyl]-6-oxo-1H-pyridazine-3-carboxamide is sourced from PubChem (CID 106118091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).