ethyl 6-nitro-1-(oxan-2-yl)indazole-3-carboxylate

C15H17N3O5 — CID 170986033

IUPACethyl 6-nitro-1-(oxan-2-yl)indazole-3-carboxylate
SMILESCCOC(=O)c1nn(C2CCCCO2)c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C15H17N3O5/c1-2-22-15(19)14-11-7-6-10(18(20)21)9-12(11)17(16-14)13-5-3-4-8-23-13/h6-7,9,13H,2-5,8H2,1H3
InChIKeyCGRXPSUUOTYLEO-UHFFFAOYSA-N
MW319.32 g/mol
LogP2.82
Rot. Bonds4

About ethyl 6-nitro-1-(oxan-2-yl)indazole-3-carboxylate

ethyl 6-nitro-1-(oxan-2-yl)indazole-3-carboxylate (PubChem CID 170986033) has the molecular formula C15H17N3O5 and a molecular weight of 319.32 g/mol. Its IUPAC name is ethyl 6-nitro-1-(oxan-2-yl)indazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-nitro-1-(oxan-2-yl)indazole-3-carboxylate
PubChem CID170986033
Molecular FormulaC15H17N3O5
Molecular Weight319.32 g/mol
Exact Mass319.12
IUPAC Nameethyl 6-nitro-1-(oxan-2-yl)indazole-3-carboxylate
SMILESCCOC(=O)c1nn(C2CCCCO2)c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C15H17N3O5/c1-2-22-15(19)14-11-7-6-10(18(20)21)9-12(11)17(16-14)13-5-3-4-8-23-13/h6-7,9,13H,2-5,8H2,1H3
InChIKeyCGRXPSUUOTYLEO-UHFFFAOYSA-N
XLogP2.82
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.82
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'}

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Related Compounds

ethyl 6-(2-methyl-5-nitroanilino)-1-(oxan-2-yl)indazole-3-carboxylate
CID 148514269
3-iodo-6-nitro-1-(oxan-2-yl)indazole
CID 23577850
ethyl 6-[tert-butyl(diphenyl)silyl]oxy-1-(oxan-2-yl)indazole-3-carboxylate
CID 59370763
3-ethenyl-6-nitro-1-(oxan-2-yl)indazole
CID 22136521
ethyl 3-iodo-1-(oxan-2-yl)indazole-5-carboxylate
CID 165127694
ethyl 4-bromo-5-methyl-1-(oxan-2-yl)pyrazole-3-carboxylate
CID 135343158
5-nitro-1-(oxan-2-yl)benzotriazole
CID 15147635
6-nitro-1-[(2R)-oxan-2-yl]-3-[(E)-2-pyridin-2-ylethenyl]indazole
CID 86327965
ethyl 6-nitro-1,2-benzoxazole-3-carboxylate
CID 66702624
ethyl 6-[2-[[(2R)-2-(3-aminophenyl)-2-methoxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-(oxan-2-yl)indazole-3-carboxylate
CID 70660048
tert-butyl N-methyl-N-[2-[methyl-[[5-(4-nitrophenoxy)-1-(oxan-2-yl)indazol-3-yl]methyl]amino]ethyl]carbamate
CID 90460303
ethyl 4-methyl-5-(methylsulfonyloxymethyl)-1-(oxan-2-yl)pyrazole-3-carboxylate
CID 177335512

Frequently Asked Questions

What is the IUPAC name of ethyl 6-nitro-1-(oxan-2-yl)indazole-3-carboxylate?
The IUPAC name of ethyl 6-nitro-1-(oxan-2-yl)indazole-3-carboxylate (CID 170986033) is ethyl 6-nitro-1-(oxan-2-yl)indazole-3-carboxylate.
What is the SMILES notation for ethyl 6-nitro-1-(oxan-2-yl)indazole-3-carboxylate?
The canonical SMILES for ethyl 6-nitro-1-(oxan-2-yl)indazole-3-carboxylate is CCOC(=O)c1nn(C2CCCCO2)c2cc([N+](=O)[O-])ccc12.
What is the InChIKey of ethyl 6-nitro-1-(oxan-2-yl)indazole-3-carboxylate?
The InChIKey is CGRXPSUUOTYLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5/c1-2-22-15(19)14-11-7-6-10(18(20)21)9-12(11)17(16-14)13-5-3-4-8-23-13/h6-7,9,13H,2-5,8H2,1H3.
What are the key properties of ethyl 6-nitro-1-(oxan-2-yl)indazole-3-carboxylate?
ethyl 6-nitro-1-(oxan-2-yl)indazole-3-carboxylate has a molecular weight of 319.32 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-nitro-1-(oxan-2-yl)indazole-3-carboxylate is sourced from PubChem (CID 170986033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).