6-chloro-N-[(3-methyl-2-nitroimidazol-4-yl)methylideneamino]pyridazin-3-amine

C9H8ClN7O2 — CID 88827553

IUPAC6-chloro-N-[(3-methyl-2-nitroimidazol-4-yl)methylideneamino]pyridazin-3-amine
SMILESCn1c(C=NNc2ccc(Cl)nn2)cnc1[N+](=O)[O-]
InChIInChI=1S/C9H8ClN7O2/c1-16-6(4-11-9(16)17(18)19)5-12-14-8-3-2-7(10)13-15-8/h2-5H,1H3,(H,14,15)
InChIKeyCLBOYGYWZRGKAV-UHFFFAOYSA-N
MW281.66 g/mol
LogP1.22
Rot. Bonds4

About 6-chloro-N-[(3-methyl-2-nitroimidazol-4-yl)methylideneamino]pyridazin-3-amine

6-chloro-N-[(3-methyl-2-nitroimidazol-4-yl)methylideneamino]pyridazin-3-amine (PubChem CID 88827553) has the molecular formula C9H8ClN7O2 and a molecular weight of 281.66 g/mol. Its IUPAC name is 6-chloro-N-[(3-methyl-2-nitroimidazol-4-yl)methylideneamino]pyridazin-3-amine.

Molecular Properties

Compound Name6-chloro-N-[(3-methyl-2-nitroimidazol-4-yl)methylideneamino]pyridazin-3-amine
PubChem CID88827553
Molecular FormulaC9H8ClN7O2
Molecular Weight281.66 g/mol
Exact Mass281.04
IUPAC Name6-chloro-N-[(3-methyl-2-nitroimidazol-4-yl)methylideneamino]pyridazin-3-amine
SMILESCn1c(C=NNc2ccc(Cl)nn2)cnc1[N+](=O)[O-]
InChIInChI=1S/C9H8ClN7O2/c1-16-6(4-11-9(16)17(18)19)5-12-14-8-3-2-7(10)13-15-8/h2-5H,1H3,(H,14,15)
InChIKeyCLBOYGYWZRGKAV-UHFFFAOYSA-N
XLogP1.22
TPSA111.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.66
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3-methyl-2-nitroimidazol-4-yl)methylideneamino]pyridazin-3-amine?
The IUPAC name of 6-chloro-N-[(3-methyl-2-nitroimidazol-4-yl)methylideneamino]pyridazin-3-amine (CID 88827553) is 6-chloro-N-[(3-methyl-2-nitroimidazol-4-yl)methylideneamino]pyridazin-3-amine.
What is the SMILES notation for 6-chloro-N-[(3-methyl-2-nitroimidazol-4-yl)methylideneamino]pyridazin-3-amine?
The canonical SMILES for 6-chloro-N-[(3-methyl-2-nitroimidazol-4-yl)methylideneamino]pyridazin-3-amine is Cn1c(C=NNc2ccc(Cl)nn2)cnc1[N+](=O)[O-].
What is the InChIKey of 6-chloro-N-[(3-methyl-2-nitroimidazol-4-yl)methylideneamino]pyridazin-3-amine?
The InChIKey is CLBOYGYWZRGKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN7O2/c1-16-6(4-11-9(16)17(18)19)5-12-14-8-3-2-7(10)13-15-8/h2-5H,1H3,(H,14,15).
What are the key properties of 6-chloro-N-[(3-methyl-2-nitroimidazol-4-yl)methylideneamino]pyridazin-3-amine?
6-chloro-N-[(3-methyl-2-nitroimidazol-4-yl)methylideneamino]pyridazin-3-amine has a molecular weight of 281.66 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(3-methyl-2-nitroimidazol-4-yl)methylideneamino]pyridazin-3-amine is sourced from PubChem (CID 88827553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).