N-[4-(2-bromoethyl)phenyl]-6-oxo-1H-pyridazine-3-carboxamide

C13H12BrN3O2 — CID 114040990

IUPACN-[4-(2-bromoethyl)phenyl]-6-oxo-1H-pyridazine-3-carboxamide
SMILESO=C(Nc1ccc(CCBr)cc1)c1ccc(=O)[nH]n1
InChIInChI=1S/C13H12BrN3O2/c14-8-7-9-1-3-10(4-2-9)15-13(19)11-5-6-12(18)17-16-11/h1-6H,7-8H2,(H,15,19)(H,17,18)
InChIKeyDKNMBADWBYWODL-UHFFFAOYSA-N
MW322.16 g/mol
LogP1.96
Rot. Bonds4

About N-[4-(2-bromoethyl)phenyl]-6-oxo-1H-pyridazine-3-carboxamide

N-[4-(2-bromoethyl)phenyl]-6-oxo-1H-pyridazine-3-carboxamide (PubChem CID 114040990) has the molecular formula C13H12BrN3O2 and a molecular weight of 322.16 g/mol. Its IUPAC name is N-[4-(2-bromoethyl)phenyl]-6-oxo-1H-pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(2-bromoethyl)phenyl]-6-oxo-1H-pyridazine-3-carboxamide
PubChem CID114040990
Molecular FormulaC13H12BrN3O2
Molecular Weight322.16 g/mol
Exact Mass321.01
IUPAC NameN-[4-(2-bromoethyl)phenyl]-6-oxo-1H-pyridazine-3-carboxamide
SMILESO=C(Nc1ccc(CCBr)cc1)c1ccc(=O)[nH]n1
InChIInChI=1S/C13H12BrN3O2/c14-8-7-9-1-3-10(4-2-9)15-13(19)11-5-6-12(18)17-16-11/h1-6H,7-8H2,(H,15,19)(H,17,18)
InChIKeyDKNMBADWBYWODL-UHFFFAOYSA-N
XLogP1.96
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-oxo-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]-1H-pyridazine-3-carboxamide
CID 37203450
methyl 4-[(6-oxo-1H-pyridazine-3-carbonyl)amino]benzoate
CID 7185953
6-oxo-N-[4-(trifluoromethoxy)phenyl]-1H-pyridazine-3-carboxamide
CID 7185957
N-[4-(diethylsulfamoyl)phenyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 9415955
N-(3,5-difluorophenyl)-6-oxo-1H-pyridazine-3-carboxamide
CID 103605944
N-(4-chloro-3-hydroxyphenyl)-6-oxo-1H-pyridazine-3-carboxamide
CID 114040849
N-(3-ethylphenyl)-6-oxo-1H-pyridazine-3-carboxamide
CID 32736896
5-[(6-oxo-1H-pyridazine-3-carbonyl)amino]benzene-1,3-dicarboxylic acid
CID 108793532
N-(6-ethoxy-3-pyridinyl)-6-oxo-1H-pyridazine-3-carboxamide
CID 103747377
N-[2-[(4-acetamidobenzoyl)amino]ethyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 121054133
N-[(4-butylphenyl)methyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 110793511
N-(4-ethoxy-3-methylphenyl)-6-oxo-1H-pyridazine-3-carboxamide
CID 47416715

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-bromoethyl)phenyl]-6-oxo-1H-pyridazine-3-carboxamide?
The IUPAC name of N-[4-(2-bromoethyl)phenyl]-6-oxo-1H-pyridazine-3-carboxamide (CID 114040990) is N-[4-(2-bromoethyl)phenyl]-6-oxo-1H-pyridazine-3-carboxamide.
What is the SMILES notation for N-[4-(2-bromoethyl)phenyl]-6-oxo-1H-pyridazine-3-carboxamide?
The canonical SMILES for N-[4-(2-bromoethyl)phenyl]-6-oxo-1H-pyridazine-3-carboxamide is O=C(Nc1ccc(CCBr)cc1)c1ccc(=O)[nH]n1.
What is the InChIKey of N-[4-(2-bromoethyl)phenyl]-6-oxo-1H-pyridazine-3-carboxamide?
The InChIKey is DKNMBADWBYWODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O2/c14-8-7-9-1-3-10(4-2-9)15-13(19)11-5-6-12(18)17-16-11/h1-6H,7-8H2,(H,15,19)(H,17,18).
What are the key properties of N-[4-(2-bromoethyl)phenyl]-6-oxo-1H-pyridazine-3-carboxamide?
N-[4-(2-bromoethyl)phenyl]-6-oxo-1H-pyridazine-3-carboxamide has a molecular weight of 322.16 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-bromoethyl)phenyl]-6-oxo-1H-pyridazine-3-carboxamide is sourced from PubChem (CID 114040990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).