N-(2-bromoethyl)-N-propan-2-ylpyridazine-4-carboxamide

C10H14BrN3O — CID 104672528

IUPACN-(2-bromoethyl)-N-propan-2-ylpyridazine-4-carboxamide
SMILESCC(C)N(CCBr)C(=O)c1ccnnc1
InChIInChI=1S/C10H14BrN3O/c1-8(2)14(6-4-11)10(15)9-3-5-12-13-7-9/h3,5,7-8H,4,6H2,1-2H3
InChIKeyQTZHNGJDMGLFBO-UHFFFAOYSA-N
MW272.15 g/mol
LogP1.72
Rot. Bonds4

About N-(2-bromoethyl)-N-propan-2-ylpyridazine-4-carboxamide

N-(2-bromoethyl)-N-propan-2-ylpyridazine-4-carboxamide (PubChem CID 104672528) has the molecular formula C10H14BrN3O and a molecular weight of 272.15 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-propan-2-ylpyridazine-4-carboxamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-propan-2-ylpyridazine-4-carboxamide
PubChem CID104672528
Molecular FormulaC10H14BrN3O
Molecular Weight272.15 g/mol
Exact Mass271.03
IUPAC NameN-(2-bromoethyl)-N-propan-2-ylpyridazine-4-carboxamide
SMILESCC(C)N(CCBr)C(=O)c1ccnnc1
InChIInChI=1S/C10H14BrN3O/c1-8(2)14(6-4-11)10(15)9-3-5-12-13-7-9/h3,5,7-8H,4,6H2,1-2H3
InChIKeyQTZHNGJDMGLFBO-UHFFFAOYSA-N
XLogP1.72
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.15
LogP ≤ 51.72
H-Bond Donors ≤ 50
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-bromoethyl)-N-propan-2-ylpyridazine-4-carboxamide?
The IUPAC name of N-(2-bromoethyl)-N-propan-2-ylpyridazine-4-carboxamide (CID 104672528) is N-(2-bromoethyl)-N-propan-2-ylpyridazine-4-carboxamide.
What is the SMILES notation for N-(2-bromoethyl)-N-propan-2-ylpyridazine-4-carboxamide?
The canonical SMILES for N-(2-bromoethyl)-N-propan-2-ylpyridazine-4-carboxamide is CC(C)N(CCBr)C(=O)c1ccnnc1.
What is the InChIKey of N-(2-bromoethyl)-N-propan-2-ylpyridazine-4-carboxamide?
The InChIKey is QTZHNGJDMGLFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3O/c1-8(2)14(6-4-11)10(15)9-3-5-12-13-7-9/h3,5,7-8H,4,6H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-N-propan-2-ylpyridazine-4-carboxamide?
N-(2-bromoethyl)-N-propan-2-ylpyridazine-4-carboxamide has a molecular weight of 272.15 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-propan-2-ylpyridazine-4-carboxamide is sourced from PubChem (CID 104672528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).