methyl 6-nitro-1-phenylindazole-3-carboxylate

C15H11N3O4 — CID 71396554

IUPACmethyl 6-nitro-1-phenylindazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccccc2)c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C15H11N3O4/c1-22-15(19)14-12-8-7-11(18(20)21)9-13(12)17(16-14)10-5-3-2-4-6-10/h2-9H,1H3
InChIKeyPYVNMASCHQIRII-UHFFFAOYSA-N
MW297.27 g/mol
LogP2.72
Rot. Bonds3

About methyl 6-nitro-1-phenylindazole-3-carboxylate

methyl 6-nitro-1-phenylindazole-3-carboxylate (PubChem CID 71396554) has the molecular formula C15H11N3O4 and a molecular weight of 297.27 g/mol. Its IUPAC name is methyl 6-nitro-1-phenylindazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-nitro-1-phenylindazole-3-carboxylate
PubChem CID71396554
Molecular FormulaC15H11N3O4
Molecular Weight297.27 g/mol
Exact Mass297.07
IUPAC Namemethyl 6-nitro-1-phenylindazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccccc2)c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C15H11N3O4/c1-22-15(19)14-12-8-7-11(18(20)21)9-13(12)17(16-14)10-5-3-2-4-6-10/h2-9H,1H3
InChIKeyPYVNMASCHQIRII-UHFFFAOYSA-N
XLogP2.72
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 52.72
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of methyl 6-nitro-1-phenylindazole-3-carboxylate?
The IUPAC name of methyl 6-nitro-1-phenylindazole-3-carboxylate (CID 71396554) is methyl 6-nitro-1-phenylindazole-3-carboxylate.
What is the SMILES notation for methyl 6-nitro-1-phenylindazole-3-carboxylate?
The canonical SMILES for methyl 6-nitro-1-phenylindazole-3-carboxylate is COC(=O)c1nn(-c2ccccc2)c2cc([N+](=O)[O-])ccc12.
What is the InChIKey of methyl 6-nitro-1-phenylindazole-3-carboxylate?
The InChIKey is PYVNMASCHQIRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O4/c1-22-15(19)14-12-8-7-11(18(20)21)9-13(12)17(16-14)10-5-3-2-4-6-10/h2-9H,1H3.
What are the key properties of methyl 6-nitro-1-phenylindazole-3-carboxylate?
methyl 6-nitro-1-phenylindazole-3-carboxylate has a molecular weight of 297.27 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-nitro-1-phenylindazole-3-carboxylate is sourced from PubChem (CID 71396554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).