4-chloro-5-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-2-(4-nitrophenyl)pyridazin-3-one

C20H16Cl2N4O4 — CID 133435952

IUPAC4-chloro-5-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-2-(4-nitrophenyl)pyridazin-3-one
SMILESO=c1c(Cl)c(NC2CCCOc3c(Cl)cccc32)cnn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H16Cl2N4O4/c21-15-4-1-3-14-16(5-2-10-30-19(14)15)24-17-11-23-25(20(27)18(17)22)12-6-8-13(9-7-12)26(28)29/h1,3-4,6-9,11,16,24H,2,5,10H2
InChIKeyNQNYDHCVCGSELH-UHFFFAOYSA-N
MW447.28 g/mol
LogP4.77
Rot. Bonds4

About 4-chloro-5-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-2-(4-nitrophenyl)pyridazin-3-one

4-chloro-5-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-2-(4-nitrophenyl)pyridazin-3-one (PubChem CID 133435952) has the molecular formula C20H16Cl2N4O4 and a molecular weight of 447.28 g/mol. Its IUPAC name is 4-chloro-5-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-2-(4-nitrophenyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-2-(4-nitrophenyl)pyridazin-3-one
PubChem CID133435952
Molecular FormulaC20H16Cl2N4O4
Molecular Weight447.28 g/mol
Exact Mass446.05
IUPAC Name4-chloro-5-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-2-(4-nitrophenyl)pyridazin-3-one
SMILESO=c1c(Cl)c(NC2CCCOc3c(Cl)cccc32)cnn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H16Cl2N4O4/c21-15-4-1-3-14-16(5-2-10-30-19(14)15)24-17-11-23-25(20(27)18(17)22)12-6-8-13(9-7-12)26(28)29/h1,3-4,6-9,11,16,24H,2,5,10H2
InChIKeyNQNYDHCVCGSELH-UHFFFAOYSA-N
XLogP4.77
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.28
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-chloro-2-(4-nitrophenyl)-5-[(4-nitrophenyl)methylamino]pyridazin-3-one
CID 133283797
4-chloro-5-[[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]-2-phenylpyridazin-3-one
CID 95068270
4-chloro-5-[(2-cyclobutyloxyphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133308771
4-chloro-5-[[1-(2-fluorophenyl)piperidin-3-yl]amino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133411898
5-[(4-bromophenyl)methylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one
CID 133292929
4-chloro-5-[2-(2-methylpiperidin-1-yl)ethylamino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133283244
4-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 133435992
4-chloro-5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133405612
5-[(3-bromothiophen-2-yl)methylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one
CID 133284598
4-chloro-5-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133376121
2-chloro-N-[2-[[5-chloro-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]amino]ethyl]benzamide
CID 133283041
4-chloro-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133448216

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-2-(4-nitrophenyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-2-(4-nitrophenyl)pyridazin-3-one (CID 133435952) is 4-chloro-5-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-2-(4-nitrophenyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-2-(4-nitrophenyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-2-(4-nitrophenyl)pyridazin-3-one is O=c1c(Cl)c(NC2CCCOc3c(Cl)cccc32)cnn1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-chloro-5-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-2-(4-nitrophenyl)pyridazin-3-one?
The InChIKey is NQNYDHCVCGSELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N4O4/c21-15-4-1-3-14-16(5-2-10-30-19(14)15)24-17-11-23-25(20(27)18(17)22)12-6-8-13(9-7-12)26(28)29/h1,3-4,6-9,11,16,24H,2,5,10H2.
What are the key properties of 4-chloro-5-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-2-(4-nitrophenyl)pyridazin-3-one?
4-chloro-5-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-2-(4-nitrophenyl)pyridazin-3-one has a molecular weight of 447.28 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-2-(4-nitrophenyl)pyridazin-3-one is sourced from PubChem (CID 133435952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).