methyl 4-nitro-1H-indazole-6-carboxylate

C9H7N3O4 — CID 24728064

IUPACmethyl 4-nitro-1H-indazole-6-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])c2cn[nH]c2c1
InChIInChI=1S/C9H7N3O4/c1-16-9(13)5-2-7-6(4-10-11-7)8(3-5)12(14)15/h2-4H,1H3,(H,10,11)
InChIKeyOIJKWHSNBQFGHC-UHFFFAOYSA-N
MW221.17 g/mol
LogP1.26
Rot. Bonds2

About methyl 4-nitro-1H-indazole-6-carboxylate

methyl 4-nitro-1H-indazole-6-carboxylate (PubChem CID 24728064) has the molecular formula C9H7N3O4 and a molecular weight of 221.17 g/mol. Its IUPAC name is methyl 4-nitro-1H-indazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-nitro-1H-indazole-6-carboxylate
PubChem CID24728064
Molecular FormulaC9H7N3O4
Molecular Weight221.17 g/mol
Exact Mass221.04
IUPAC Namemethyl 4-nitro-1H-indazole-6-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])c2cn[nH]c2c1
InChIInChI=1S/C9H7N3O4/c1-16-9(13)5-2-7-6(4-10-11-7)8(3-5)12(14)15/h2-4H,1H3,(H,10,11)
InChIKeyOIJKWHSNBQFGHC-UHFFFAOYSA-N
XLogP1.26
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.17
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-nitro-1H-indazole-6-carboxylic acid
CID 24728271
4-nitro-1H-indazole-6-carboxamide
CID 171066795
4-nitro-1H-indazole-6-carbohydrazide
CID 171066779
methyl 3-hydroxy-4-methoxy-5-nitrobenzoate
CID 171036678
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CID 54552579
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CID 2746880
methyl 3-nitro-4-(1H-pyrazol-4-yl)benzoate
CID 115512427
methyl 3-amino-4-bromo-5-nitrobenzoate
CID 11196615
methyl 4-(furan-2-yl)-3,5-dinitrobenzoate
CID 168528509
methyl 6-amino-5-nitropyridine-3-carboxylate;2-methylpropane
CID 143984971
methyl 7-nitro-1H-indole-5-carboxylate
CID 123135670
methyl 4-fluoro-3-nitrobenzoate
CID 5219721

Frequently Asked Questions

What is the IUPAC name of methyl 4-nitro-1H-indazole-6-carboxylate?
The IUPAC name of methyl 4-nitro-1H-indazole-6-carboxylate (CID 24728064) is methyl 4-nitro-1H-indazole-6-carboxylate.
What is the SMILES notation for methyl 4-nitro-1H-indazole-6-carboxylate?
The canonical SMILES for methyl 4-nitro-1H-indazole-6-carboxylate is COC(=O)c1cc([N+](=O)[O-])c2cn[nH]c2c1.
What is the InChIKey of methyl 4-nitro-1H-indazole-6-carboxylate?
The InChIKey is OIJKWHSNBQFGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O4/c1-16-9(13)5-2-7-6(4-10-11-7)8(3-5)12(14)15/h2-4H,1H3,(H,10,11).
What are the key properties of methyl 4-nitro-1H-indazole-6-carboxylate?
methyl 4-nitro-1H-indazole-6-carboxylate has a molecular weight of 221.17 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-nitro-1H-indazole-6-carboxylate is sourced from PubChem (CID 24728064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).