ethane;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate

C12H16N2O3 — CID 123335200

IUPACethane;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate
SMILESCC.CCOC(=O)c1c[nH]n2cccc2c1=O
InChIInChI=1S/C10H10N2O3.C2H6/c1-2-15-10(14)7-6-11-12-5-3-4-8(12)9(7)13;1-2/h3-6,11H,2H2,1H3;1-2H3
InChIKeyOBYFWFNCPBQXGP-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.83
Rot. Bonds2

About ethane;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate

ethane;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate (PubChem CID 123335200) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is ethane;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate
PubChem CID123335200
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Nameethane;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate
SMILESCC.CCOC(=O)c1c[nH]n2cccc2c1=O
InChIInChI=1S/C10H10N2O3.C2H6/c1-2-15-10(14)7-6-11-12-5-3-4-8(12)9(7)13;1-2/h3-6,11H,2H2,1H3;1-2H3
InChIKeyOBYFWFNCPBQXGP-UHFFFAOYSA-N
XLogP1.83
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(1-methyl-1H-pyrrol-2-yl)-3-oxopropanoate
CID 10352629
ethyl 3-oxo-3-(1H-pyrrol-2-yl)propanoate
CID 255665
4-Oxo-1,4-dihydropyrrolo[1,2-b]pyridazine-3-carboxylic acid
CID 10374990
methyl 3-oxo-3-(1H-pyrrol-2-yl)propanoate
CID 22925136
ethyl (2Z)-2-(1-methylpyrrolidin-2-ylidene)-3-oxo-3-(1H-pyrrol-2-yl)propanoate
CID 5469971
6-(3-Fluoro-2-methyl-benzyl)-4-oxo-5-phenyl-1,4-dihydro-pyrrolo[1,2-b]pyridazine-3-carboxylic acid ethyl ester
CID 67772187
6-Fluoro-4-hydroxypyrrolo[1,2-b]pyridazine-3-carboxylic acid
CID 68290966
Ethyl 6-fluoro-4-hydroxypyrrolo[1,2-b]pyridazine-3-carboxylate
CID 68291620
3-Dimethylamino-2-(3-fluoro-pyridine-2-carbonyl)-acrylic acid ethyl ester
CID 86725434
(Z)-Ethyl 3-(dimethylamino)-2-(3-fluoropicolinoyl)acrylate
CID 86725445
ethyl (E)-3-(dimethylamino)-2-(3-fluoropyridine-2-carbonyl)prop-2-enoate
CID 90272070
tert-butyl 3-oxo-3-(1H-pyrrol-2-yl)propanoate
CID 22925287

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate?
The IUPAC name of ethane;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate (CID 123335200) is ethane;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate.
What is the SMILES notation for ethane;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate?
The canonical SMILES for ethane;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate is CC.CCOC(=O)c1c[nH]n2cccc2c1=O.
What is the InChIKey of ethane;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate?
The InChIKey is OBYFWFNCPBQXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3.C2H6/c1-2-15-10(14)7-6-11-12-5-3-4-8(12)9(7)13;1-2/h3-6,11H,2H2,1H3;1-2H3.
What are the key properties of ethane;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate?
ethane;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate has a molecular weight of 236.27 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate is sourced from PubChem (CID 123335200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).