(4-nitrophenyl) imidazo[1,2-b]pyridazine-3-carboxylate

C13H8N4O4 — CID 141383552

IUPAC(4-nitrophenyl) imidazo[1,2-b]pyridazine-3-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)c1cnc2cccnn12
InChIInChI=1S/C13H8N4O4/c18-13(11-8-14-12-2-1-7-15-16(11)12)21-10-5-3-9(4-6-10)17(19)20/h1-8H
InChIKeyCRFIFACWSGKCKS-UHFFFAOYSA-N
MW284.23 g/mol
LogP1.86
Rot. Bonds3

About (4-nitrophenyl) imidazo[1,2-b]pyridazine-3-carboxylate

(4-nitrophenyl) imidazo[1,2-b]pyridazine-3-carboxylate (PubChem CID 141383552) has the molecular formula C13H8N4O4 and a molecular weight of 284.23 g/mol. Its IUPAC name is (4-nitrophenyl) imidazo[1,2-b]pyridazine-3-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) imidazo[1,2-b]pyridazine-3-carboxylate
PubChem CID141383552
Molecular FormulaC13H8N4O4
Molecular Weight284.23 g/mol
Exact Mass284.05
IUPAC Name(4-nitrophenyl) imidazo[1,2-b]pyridazine-3-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)c1cnc2cccnn12
InChIInChI=1S/C13H8N4O4/c18-13(11-8-14-12-2-1-7-15-16(11)12)21-10-5-3-9(4-6-10)17(19)20/h1-8H
InChIKeyCRFIFACWSGKCKS-UHFFFAOYSA-N
XLogP1.86
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.23
LogP ≤ 51.86
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

guanidine;(4-nitrophenyl) benzoate
CID 68771606
bis(4-nitrophenyl) 7-pyridin-4-ylindolizine-1,3-dicarboxylate
CID 16752258
(4-benzoylphenyl) 4-nitrobenzoate
CID 2678928
(4-nitrophenyl) 4-phenylbenzoate
CID 788881
(4-nitrophenyl) 2-bromobenzoate
CID 532492
1-O-(4-nitrophenyl) 2-O-phosphanyl benzene-1,2-dicarboxylate
CID 174914751
6-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 131865111
sodium (4-nitrophenyl) carbonate
CID 172808838
(4-nitrophenyl) N-(1-imidazo[1,2-a]pyridin-5-ylethyl)carbamate
CID 166049440
(4-nitrophenyl) 2-ethylimidazole-1-carboxylate
CID 139898833
(4-nitrophenyl) N-pyridin-2-ylcarbamate
CID 10332773
(4-nitrophenyl) (1R,12R)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene-14-carboxylate
CID 98209677

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) imidazo[1,2-b]pyridazine-3-carboxylate?
The IUPAC name of (4-nitrophenyl) imidazo[1,2-b]pyridazine-3-carboxylate (CID 141383552) is (4-nitrophenyl) imidazo[1,2-b]pyridazine-3-carboxylate.
What is the SMILES notation for (4-nitrophenyl) imidazo[1,2-b]pyridazine-3-carboxylate?
The canonical SMILES for (4-nitrophenyl) imidazo[1,2-b]pyridazine-3-carboxylate is O=C(Oc1ccc([N+](=O)[O-])cc1)c1cnc2cccnn12.
What is the InChIKey of (4-nitrophenyl) imidazo[1,2-b]pyridazine-3-carboxylate?
The InChIKey is CRFIFACWSGKCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O4/c18-13(11-8-14-12-2-1-7-15-16(11)12)21-10-5-3-9(4-6-10)17(19)20/h1-8H.
What are the key properties of (4-nitrophenyl) imidazo[1,2-b]pyridazine-3-carboxylate?
(4-nitrophenyl) imidazo[1,2-b]pyridazine-3-carboxylate has a molecular weight of 284.23 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) imidazo[1,2-b]pyridazine-3-carboxylate is sourced from PubChem (CID 141383552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).