4,5-dichloro-2-[(2E)-2-hydroxyiminopropyl]-6-nitropyridazin-3-one

C7H6Cl2N4O4 — CID 14842399

IUPAC4,5-dichloro-2-[(2E)-2-hydroxyiminopropyl]-6-nitropyridazin-3-one
SMILESC/C(Cn1nc([N+](=O)[O-])c(Cl)c(Cl)c1=O)=N\O
InChIInChI=1S/C7H6Cl2N4O4/c1-3(11-15)2-12-7(14)5(9)4(8)6(10-12)13(16)17/h15H,2H2,1H3/b11-3+
InChIKeyAZZRRIHAYKGFCF-QDEBKDIKSA-N
MW281.06 g/mol
LogP1.31
Rot. Bonds3

About 4,5-dichloro-2-[(2E)-2-hydroxyiminopropyl]-6-nitropyridazin-3-one

4,5-dichloro-2-[(2E)-2-hydroxyiminopropyl]-6-nitropyridazin-3-one (PubChem CID 14842399) has the molecular formula C7H6Cl2N4O4 and a molecular weight of 281.06 g/mol. Its IUPAC name is 4,5-dichloro-2-[(2E)-2-hydroxyiminopropyl]-6-nitropyridazin-3-one.

Molecular Properties

Compound Name4,5-dichloro-2-[(2E)-2-hydroxyiminopropyl]-6-nitropyridazin-3-one
PubChem CID14842399
Molecular FormulaC7H6Cl2N4O4
Molecular Weight281.06 g/mol
Exact Mass279.98
IUPAC Name4,5-dichloro-2-[(2E)-2-hydroxyiminopropyl]-6-nitropyridazin-3-one
SMILESC/C(Cn1nc([N+](=O)[O-])c(Cl)c(Cl)c1=O)=N\O
InChIInChI=1S/C7H6Cl2N4O4/c1-3(11-15)2-12-7(14)5(9)4(8)6(10-12)13(16)17/h15H,2H2,1H3/b11-3+
InChIKeyAZZRRIHAYKGFCF-QDEBKDIKSA-N
XLogP1.31
TPSA110.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.06
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4,5-dichloro-3-nitro-6-oxopyridazin-1-yl)acetic acid
CID 16785690
4,5-dibromo-6-nitro-2-(2-oxopropyl)pyridazin-3-one
CID 10546087
N-(4-chloro-5-methyl-3-nitropyrazol-1-yl)propan-2-imine
CID 3091772
N-[(2S)-butan-2-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
CID 749073
3,4-dinitro-1-(2-oxopropyl)pyrazole-5-carboxylic acid
CID 171665738
5-chloro-4-(2-hydroxyethylamino)-2-methyl-6-nitropyridazin-3-one
CID 101137971
ethyl (E)-3-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]but-2-enoate
CID 19529470
1-(4-chloro-3-nitropyrazol-1-yl)propan-2-one
CID 19620827
[1-(carboxymethyl)-4-chloro-5-methylpyrazol-3-yl]-methyl-oxoazanium
CID 90126928
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 1019735
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]acetamide
CID 19529447
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 879108

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-[(2E)-2-hydroxyiminopropyl]-6-nitropyridazin-3-one?
The IUPAC name of 4,5-dichloro-2-[(2E)-2-hydroxyiminopropyl]-6-nitropyridazin-3-one (CID 14842399) is 4,5-dichloro-2-[(2E)-2-hydroxyiminopropyl]-6-nitropyridazin-3-one.
What is the SMILES notation for 4,5-dichloro-2-[(2E)-2-hydroxyiminopropyl]-6-nitropyridazin-3-one?
The canonical SMILES for 4,5-dichloro-2-[(2E)-2-hydroxyiminopropyl]-6-nitropyridazin-3-one is C/C(Cn1nc([N+](=O)[O-])c(Cl)c(Cl)c1=O)=N\O.
What is the InChIKey of 4,5-dichloro-2-[(2E)-2-hydroxyiminopropyl]-6-nitropyridazin-3-one?
The InChIKey is AZZRRIHAYKGFCF-QDEBKDIKSA-N. The full InChI is InChI=1S/C7H6Cl2N4O4/c1-3(11-15)2-12-7(14)5(9)4(8)6(10-12)13(16)17/h15H,2H2,1H3/b11-3+.
What are the key properties of 4,5-dichloro-2-[(2E)-2-hydroxyiminopropyl]-6-nitropyridazin-3-one?
4,5-dichloro-2-[(2E)-2-hydroxyiminopropyl]-6-nitropyridazin-3-one has a molecular weight of 281.06 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-[(2E)-2-hydroxyiminopropyl]-6-nitropyridazin-3-one is sourced from PubChem (CID 14842399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).