ethyl 3-(6-nitro-2,3-dihydroindazol-1-yl)propanoate

C12H15N3O4 — CID 66758994

IUPACethyl 3-(6-nitro-2,3-dihydroindazol-1-yl)propanoate
SMILESCCOC(=O)CCN1NCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C12H15N3O4/c1-2-19-12(16)5-6-14-11-7-10(15(17)18)4-3-9(11)8-13-14/h3-4,7,13H,2,5-6,8H2,1H3
InChIKeyGGSZYINSMJQQHI-UHFFFAOYSA-N
MW265.27 g/mol
LogP1.37
Rot. Bonds5

About ethyl 3-(6-nitro-2,3-dihydroindazol-1-yl)propanoate

ethyl 3-(6-nitro-2,3-dihydroindazol-1-yl)propanoate (PubChem CID 66758994) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is ethyl 3-(6-nitro-2,3-dihydroindazol-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(6-nitro-2,3-dihydroindazol-1-yl)propanoate
PubChem CID66758994
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Nameethyl 3-(6-nitro-2,3-dihydroindazol-1-yl)propanoate
SMILESCCOC(=O)CCN1NCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C12H15N3O4/c1-2-19-12(16)5-6-14-11-7-10(15(17)18)4-3-9(11)8-13-14/h3-4,7,13H,2,5-6,8H2,1H3
InChIKeyGGSZYINSMJQQHI-UHFFFAOYSA-N
XLogP1.37
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-methyl-6-nitro-2,3-dihydroindazole
CID 67278398
1,3-dinitrobenzene;ethyl butanoate
CID 174738528
ethyl 3-(5-nitro-2,3-dioxoindol-1-yl)propanoate
CID 43365477
ethyl 3-(8-nitro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxopropanoate
CID 10902846
diethyl 1-methyl-6-nitro-2-oxo-3H-quinoline-4,4-dicarboxylate
CID 44518076
ethyl 3-[(3Z,5E)-3,5-bis[(4-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propanoate
CID 51134281
ethyl 3-[(3Z,5E)-3,5-bis[(3-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propanoate
CID 51134280
ethyl 3-(2-methyl-6-nitro-4-oxoquinazolin-3-yl)propanoate
CID 6420649
ethyl 2-[2-(4-methylpiperazin-1-yl)-5-nitrophenoxy]acetate
CID 71053653
1-O-ethyl 4-O-[(2-fluoro-5-nitrophenyl)methyl] butanedioate
CID 91702423
ethyl 2-methyl-3-(6-nitro-2,3-dihydroindol-1-yl)-3-oxopropanoate
CID 11011775
ethyl 7-nitronaphthalene-2-carboxylate
CID 171990152

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(6-nitro-2,3-dihydroindazol-1-yl)propanoate?
The IUPAC name of ethyl 3-(6-nitro-2,3-dihydroindazol-1-yl)propanoate (CID 66758994) is ethyl 3-(6-nitro-2,3-dihydroindazol-1-yl)propanoate.
What is the SMILES notation for ethyl 3-(6-nitro-2,3-dihydroindazol-1-yl)propanoate?
The canonical SMILES for ethyl 3-(6-nitro-2,3-dihydroindazol-1-yl)propanoate is CCOC(=O)CCN1NCc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of ethyl 3-(6-nitro-2,3-dihydroindazol-1-yl)propanoate?
The InChIKey is GGSZYINSMJQQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-2-19-12(16)5-6-14-11-7-10(15(17)18)4-3-9(11)8-13-14/h3-4,7,13H,2,5-6,8H2,1H3.
What are the key properties of ethyl 3-(6-nitro-2,3-dihydroindazol-1-yl)propanoate?
ethyl 3-(6-nitro-2,3-dihydroindazol-1-yl)propanoate has a molecular weight of 265.27 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(6-nitro-2,3-dihydroindazol-1-yl)propanoate is sourced from PubChem (CID 66758994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).