2-benzyl-5-(3-bromopropoxy)-4-chloropyridazin-3-one

C14H14BrClN2O2 — CID 11485115

IUPAC2-benzyl-5-(3-bromopropoxy)-4-chloropyridazin-3-one
SMILESO=c1c(Cl)c(OCCCBr)cnn1Cc1ccccc1
InChIInChI=1S/C14H14BrClN2O2/c15-7-4-8-20-12-9-17-18(14(19)13(12)16)10-11-5-2-1-3-6-11/h1-3,5-6,9H,4,7-8,10H2
InChIKeyAJSXWJATWQAKJF-UHFFFAOYSA-N
MW357.64 g/mol
LogP3.11
Rot. Bonds6

About 2-benzyl-5-(3-bromopropoxy)-4-chloropyridazin-3-one

2-benzyl-5-(3-bromopropoxy)-4-chloropyridazin-3-one (PubChem CID 11485115) has the molecular formula C14H14BrClN2O2 and a molecular weight of 357.64 g/mol. Its IUPAC name is 2-benzyl-5-(3-bromopropoxy)-4-chloropyridazin-3-one.

Molecular Properties

Compound Name2-benzyl-5-(3-bromopropoxy)-4-chloropyridazin-3-one
PubChem CID11485115
Molecular FormulaC14H14BrClN2O2
Molecular Weight357.64 g/mol
Exact Mass355.99
IUPAC Name2-benzyl-5-(3-bromopropoxy)-4-chloropyridazin-3-one
SMILESO=c1c(Cl)c(OCCCBr)cnn1Cc1ccccc1
InChIInChI=1S/C14H14BrClN2O2/c15-7-4-8-20-12-9-17-18(14(19)13(12)16)10-11-5-2-1-3-6-11/h1-3,5-6,9H,4,7-8,10H2
InChIKeyAJSXWJATWQAKJF-UHFFFAOYSA-N
XLogP3.11
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.64
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-5-(1-benzyl-5-chloro-6-oxopyridazin-4-yl)oxy-4-chloropyridazin-3-one
CID 11465223
2-benzyl-4-chloro-5-methoxypyridazin-3-one
CID 737015
2-benzyl-4-chloro-5-pyrrolidin-1-ylpyridazin-3-one
CID 779667
4-chloro-5-methoxy-2-(phenylmethoxymethyl)pyridazin-3-one
CID 90288515
5-amino-2-benzyl-4-bromopyridazin-3-one
CID 125494178
4-amino-2-benzyl-5-bromopyridazin-3-one
CID 84819961
2-benzyl-4-chloro-5-(3-methylbutan-2-ylamino)pyridazin-3-one
CID 55346837
2-benzyl-5-methoxy-3-oxopyridazine-4-carbonitrile
CID 44604082
4,5-diamino-2-benzylpyridazin-3-one
CID 820673
[4-(1-benzyl-5-chloro-6-oxopyridazin-4-yl)phenyl]methanesulfinic acid
CID 174387692
4-chloro-2-ethyl-5-[(3-methylphenyl)methoxy]pyridazin-3-one
CID 13246168
2-benzyl-4-benzylsulfanyl-5-methoxypyridazin-3-one
CID 851026

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-(3-bromopropoxy)-4-chloropyridazin-3-one?
The IUPAC name of 2-benzyl-5-(3-bromopropoxy)-4-chloropyridazin-3-one (CID 11485115) is 2-benzyl-5-(3-bromopropoxy)-4-chloropyridazin-3-one.
What is the SMILES notation for 2-benzyl-5-(3-bromopropoxy)-4-chloropyridazin-3-one?
The canonical SMILES for 2-benzyl-5-(3-bromopropoxy)-4-chloropyridazin-3-one is O=c1c(Cl)c(OCCCBr)cnn1Cc1ccccc1.
What is the InChIKey of 2-benzyl-5-(3-bromopropoxy)-4-chloropyridazin-3-one?
The InChIKey is AJSXWJATWQAKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClN2O2/c15-7-4-8-20-12-9-17-18(14(19)13(12)16)10-11-5-2-1-3-6-11/h1-3,5-6,9H,4,7-8,10H2.
What are the key properties of 2-benzyl-5-(3-bromopropoxy)-4-chloropyridazin-3-one?
2-benzyl-5-(3-bromopropoxy)-4-chloropyridazin-3-one has a molecular weight of 357.64 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-(3-bromopropoxy)-4-chloropyridazin-3-one is sourced from PubChem (CID 11485115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).