methyl 4-fluoro-3-[[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]methyl]benzoate

C15H12FN5O4 — CID 133449690

IUPACmethyl 4-fluoro-3-[[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(F)c(CNc2ccc3ncc([N+](=O)[O-])n3n2)c1
InChIInChI=1S/C15H12FN5O4/c1-25-15(22)9-2-3-11(16)10(6-9)7-17-12-4-5-13-18-8-14(21(23)24)20(13)19-12/h2-6,8H,7H2,1H3,(H,17,19)
InChIKeyXYHJNNUVZYNZRY-UHFFFAOYSA-N
MW345.29 g/mol
LogP2.18
Rot. Bonds5

About methyl 4-fluoro-3-[[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]methyl]benzoate

methyl 4-fluoro-3-[[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]methyl]benzoate (PubChem CID 133449690) has the molecular formula C15H12FN5O4 and a molecular weight of 345.29 g/mol. Its IUPAC name is methyl 4-fluoro-3-[[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-[[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]methyl]benzoate
PubChem CID133449690
Molecular FormulaC15H12FN5O4
Molecular Weight345.29 g/mol
Exact Mass345.09
IUPAC Namemethyl 4-fluoro-3-[[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(F)c(CNc2ccc3ncc([N+](=O)[O-])n3n2)c1
InChIInChI=1S/C15H12FN5O4/c1-25-15(22)9-2-3-11(16)10(6-9)7-17-12-4-5-13-18-8-14(21(23)24)20(13)19-12/h2-6,8H,7H2,1H3,(H,17,19)
InChIKeyXYHJNNUVZYNZRY-UHFFFAOYSA-N
XLogP2.18
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.29
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

methyl 3-[[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]-4-fluorobenzoate
CID 133449619
N-[(2-methoxy-4-methylphenyl)methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine
CID 133419819
methyl 4-fluoro-3-[(4-nitroanilino)methyl]benzoate
CID 133449743
methyl 3-[[[5-(cyclopropylcarbamoyl)-2-pyridinyl]amino]methyl]-4-fluorobenzoate
CID 167979420
methyl 4-fluoro-3-[(2-methyl-4-nitroanilino)methyl]benzoate
CID 133449540
N-[(2-methoxynaphthalen-1-yl)methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine
CID 99703474
3-nitro-N-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]imidazo[1,2-b]pyridazin-6-amine
CID 133420120
methyl 3-[[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]methyl]-4-fluorobenzoate
CID 133449615
3-[[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]methyl]pentan-1-ol
CID 133419413
3-nitro-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]imidazo[1,2-b]pyridazin-6-amine
CID 133433331
methyl 4-[6-(propylamino)imidazo[1,2-b]pyridazin-3-yl]benzoate
CID 126475878
methyl 4-fluoro-3-nitrobenzoate
CID 5219721

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-[[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]methyl]benzoate?
The IUPAC name of methyl 4-fluoro-3-[[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]methyl]benzoate (CID 133449690) is methyl 4-fluoro-3-[[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-fluoro-3-[[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-fluoro-3-[[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]methyl]benzoate is COC(=O)c1ccc(F)c(CNc2ccc3ncc([N+](=O)[O-])n3n2)c1.
What is the InChIKey of methyl 4-fluoro-3-[[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]methyl]benzoate?
The InChIKey is XYHJNNUVZYNZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN5O4/c1-25-15(22)9-2-3-11(16)10(6-9)7-17-12-4-5-13-18-8-14(21(23)24)20(13)19-12/h2-6,8H,7H2,1H3,(H,17,19).
What are the key properties of methyl 4-fluoro-3-[[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]methyl]benzoate?
methyl 4-fluoro-3-[[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]methyl]benzoate has a molecular weight of 345.29 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-[[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]methyl]benzoate is sourced from PubChem (CID 133449690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).