3-[[4-chloro-3-(2-nitrophenoxy)phenyl]methyl]-1H-pyridazin-6-one

C17H12ClN3O4 — CID 18440217

IUPAC3-[[4-chloro-3-(2-nitrophenoxy)phenyl]methyl]-1H-pyridazin-6-one
SMILESO=c1ccc(Cc2ccc(Cl)c(Oc3ccccc3[N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C17H12ClN3O4/c18-13-7-5-11(9-12-6-8-17(22)20-19-12)10-16(13)25-15-4-2-1-3-14(15)21(23)24/h1-8,10H,9H2,(H,20,22)
InChIKeyBMBLVPYCHZBASH-UHFFFAOYSA-N
MW357.75 g/mol
LogP3.71
Rot. Bonds5

About 3-[[4-chloro-3-(2-nitrophenoxy)phenyl]methyl]-1H-pyridazin-6-one

3-[[4-chloro-3-(2-nitrophenoxy)phenyl]methyl]-1H-pyridazin-6-one (PubChem CID 18440217) has the molecular formula C17H12ClN3O4 and a molecular weight of 357.75 g/mol. Its IUPAC name is 3-[[4-chloro-3-(2-nitrophenoxy)phenyl]methyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[[4-chloro-3-(2-nitrophenoxy)phenyl]methyl]-1H-pyridazin-6-one
PubChem CID18440217
Molecular FormulaC17H12ClN3O4
Molecular Weight357.75 g/mol
Exact Mass357.05
IUPAC Name3-[[4-chloro-3-(2-nitrophenoxy)phenyl]methyl]-1H-pyridazin-6-one
SMILESO=c1ccc(Cc2ccc(Cl)c(Oc3ccccc3[N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C17H12ClN3O4/c18-13-7-5-11(9-12-6-8-17(22)20-19-12)10-16(13)25-15-4-2-1-3-14(15)21(23)24/h1-8,10H,9H2,(H,20,22)
InChIKeyBMBLVPYCHZBASH-UHFFFAOYSA-N
XLogP3.71
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.75
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[4-chloro-3-(2,4-dichlorophenoxy)phenyl]methyl]-1H-pyridazin-6-one
CID 18440207
3-[(4-chloro-3-pentan-3-yloxyphenyl)methyl]-1H-pyridazin-6-one
CID 18440206
4-[2-chloro-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-3-methylbenzonitrile
CID 18440063
6-[2-chloro-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]pyridine-2-carbonitrile
CID 18440104
3-[(3-butoxy-4-chlorophenyl)methyl]-1H-pyridazin-6-one
CID 18440182
3-bromo-4-[2-chloro-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzamide
CID 18440040
1,3,5-trichloro-2-(2-nitrophenoxy)benzene
CID 2306205
1,2,4-trichloro-5-[4-(chloromethyl)-2-nitrophenoxy]benzene
CID 28964661
3-[(3-benzyl-4-methylphenyl)methyl]-1H-pyridazin-6-one
CID 18440180
[4-(2,5-dichlorophenoxy)-3-nitrophenyl]methanol
CID 28964082
(1R)-1-[3-chloro-4-(2-nitrophenoxy)phenyl]ethanol
CID 63374618
4-bromo-1-methyl-2-(2-nitrophenoxy)benzene
CID 107284372

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-3-(2-nitrophenoxy)phenyl]methyl]-1H-pyridazin-6-one?
The IUPAC name of 3-[[4-chloro-3-(2-nitrophenoxy)phenyl]methyl]-1H-pyridazin-6-one (CID 18440217) is 3-[[4-chloro-3-(2-nitrophenoxy)phenyl]methyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[[4-chloro-3-(2-nitrophenoxy)phenyl]methyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[[4-chloro-3-(2-nitrophenoxy)phenyl]methyl]-1H-pyridazin-6-one is O=c1ccc(Cc2ccc(Cl)c(Oc3ccccc3[N+](=O)[O-])c2)n[nH]1.
What is the InChIKey of 3-[[4-chloro-3-(2-nitrophenoxy)phenyl]methyl]-1H-pyridazin-6-one?
The InChIKey is BMBLVPYCHZBASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O4/c18-13-7-5-11(9-12-6-8-17(22)20-19-12)10-16(13)25-15-4-2-1-3-14(15)21(23)24/h1-8,10H,9H2,(H,20,22).
What are the key properties of 3-[[4-chloro-3-(2-nitrophenoxy)phenyl]methyl]-1H-pyridazin-6-one?
3-[[4-chloro-3-(2-nitrophenoxy)phenyl]methyl]-1H-pyridazin-6-one has a molecular weight of 357.75 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-3-(2-nitrophenoxy)phenyl]methyl]-1H-pyridazin-6-one is sourced from PubChem (CID 18440217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).