ethyl 5-bromo-4-nitro-1H-indazole-3-carboxylate

C10H8BrN3O4 — CID 76846261

IUPACethyl 5-bromo-4-nitro-1H-indazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c2ccc(Br)c([N+](=O)[O-])c12
InChIInChI=1S/C10H8BrN3O4/c1-2-18-10(15)8-7-6(12-13-8)4-3-5(11)9(7)14(16)17/h3-4H,2H2,1H3,(H,12,13)
InChIKeyBRZQNSAOSIFCGX-UHFFFAOYSA-N
MW314.10 g/mol
LogP2.41
Rot. Bonds3

About ethyl 5-bromo-4-nitro-1H-indazole-3-carboxylate

ethyl 5-bromo-4-nitro-1H-indazole-3-carboxylate (PubChem CID 76846261) has the molecular formula C10H8BrN3O4 and a molecular weight of 314.10 g/mol. Its IUPAC name is ethyl 5-bromo-4-nitro-1H-indazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-4-nitro-1H-indazole-3-carboxylate
PubChem CID76846261
Molecular FormulaC10H8BrN3O4
Molecular Weight314.10 g/mol
Exact Mass312.97
IUPAC Nameethyl 5-bromo-4-nitro-1H-indazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c2ccc(Br)c([N+](=O)[O-])c12
InChIInChI=1S/C10H8BrN3O4/c1-2-18-10(15)8-7-6(12-13-8)4-3-5(11)9(7)14(16)17/h3-4H,2H2,1H3,(H,12,13)
InChIKeyBRZQNSAOSIFCGX-UHFFFAOYSA-N
XLogP2.41
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.10
LogP ≤ 52.41
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

ethyl 5-bromo-4-nitroso-1H-indazole-3-carboxylate
CID 134178727
ethyl 3-bromo-2-nitrobenzoate
CID 46311278
ethyl 5-(2-bromo-5-nitrophenyl)-2H-triazole-4-carboxylate
CID 169399207
ethyl 2,6-dibromo-5-nitropyrimidine-4-carboxylate
CID 118991675
2-amino-3-(5-bromo-2-methyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473702
ethyl 7-methoxy-8-nitro-3-oxo-4H-quinoxaline-2-carboxylate
CID 23463841
ethyl 5-bromo-4-nitro-1-benzofuran-2-carboxylate
CID 134125489
ethyl 4-(trifluoromethoxy)-1H-indazole-3-carboxylate
CID 133062991
ethyl 7-bromo-6-nitro-3-oxo-4H-quinoxaline-2-carboxylate
CID 18369157
ethyl 2-(4-bromo-2-fluoro-3-nitrophenyl)acetate
CID 134633251
ethyl 4-amino-5-bromo-1H-pyrazole-3-carboxylate
CID 75525002
ethyl 3,6-dibromopyridine-2-carboxylate
CID 46311333

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-4-nitro-1H-indazole-3-carboxylate?
The IUPAC name of ethyl 5-bromo-4-nitro-1H-indazole-3-carboxylate (CID 76846261) is ethyl 5-bromo-4-nitro-1H-indazole-3-carboxylate.
What is the SMILES notation for ethyl 5-bromo-4-nitro-1H-indazole-3-carboxylate?
The canonical SMILES for ethyl 5-bromo-4-nitro-1H-indazole-3-carboxylate is CCOC(=O)c1n[nH]c2ccc(Br)c([N+](=O)[O-])c12.
What is the InChIKey of ethyl 5-bromo-4-nitro-1H-indazole-3-carboxylate?
The InChIKey is BRZQNSAOSIFCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN3O4/c1-2-18-10(15)8-7-6(12-13-8)4-3-5(11)9(7)14(16)17/h3-4H,2H2,1H3,(H,12,13).
What are the key properties of ethyl 5-bromo-4-nitro-1H-indazole-3-carboxylate?
ethyl 5-bromo-4-nitro-1H-indazole-3-carboxylate has a molecular weight of 314.10 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-4-nitro-1H-indazole-3-carboxylate is sourced from PubChem (CID 76846261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).