(5-nitro-3-phenyl-1H-indol-2-yl) hydrogen carbonate

C15H10N2O5 — CID 68849165

IUPAC(5-nitro-3-phenyl-1H-indol-2-yl) hydrogen carbonate
SMILESO=C(O)Oc1[nH]c2ccc([N+](=O)[O-])cc2c1-c1ccccc1
InChIInChI=1S/C15H10N2O5/c18-15(19)22-14-13(9-4-2-1-3-5-9)11-8-10(17(20)21)6-7-12(11)16-14/h1-8,16H,(H,18,19)
InChIKeyQLLNGDFSXDVLLW-UHFFFAOYSA-N
MW298.25 g/mol
LogP3.80
Rot. Bonds3

About (5-nitro-3-phenyl-1H-indol-2-yl) hydrogen carbonate

(5-nitro-3-phenyl-1H-indol-2-yl) hydrogen carbonate (PubChem CID 68849165) has the molecular formula C15H10N2O5 and a molecular weight of 298.25 g/mol. Its IUPAC name is (5-nitro-3-phenyl-1H-indol-2-yl) hydrogen carbonate.

Molecular Properties

Compound Name(5-nitro-3-phenyl-1H-indol-2-yl) hydrogen carbonate
PubChem CID68849165
Molecular FormulaC15H10N2O5
Molecular Weight298.25 g/mol
Exact Mass298.06
IUPAC Name(5-nitro-3-phenyl-1H-indol-2-yl) hydrogen carbonate
SMILESO=C(O)Oc1[nH]c2ccc([N+](=O)[O-])cc2c1-c1ccccc1
InChIInChI=1S/C15H10N2O5/c18-15(19)22-14-13(9-4-2-1-3-5-9)11-8-10(17(20)21)6-7-12(11)16-14/h1-8,16H,(H,18,19)
InChIKeyQLLNGDFSXDVLLW-UHFFFAOYSA-N
XLogP3.80
TPSA105.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (5-nitro-3-phenyl-1H-indol-2-yl) hydrogen carbonate?
The IUPAC name of (5-nitro-3-phenyl-1H-indol-2-yl) hydrogen carbonate (CID 68849165) is (5-nitro-3-phenyl-1H-indol-2-yl) hydrogen carbonate.
What is the SMILES notation for (5-nitro-3-phenyl-1H-indol-2-yl) hydrogen carbonate?
The canonical SMILES for (5-nitro-3-phenyl-1H-indol-2-yl) hydrogen carbonate is O=C(O)Oc1[nH]c2ccc([N+](=O)[O-])cc2c1-c1ccccc1.
What is the InChIKey of (5-nitro-3-phenyl-1H-indol-2-yl) hydrogen carbonate?
The InChIKey is QLLNGDFSXDVLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O5/c18-15(19)22-14-13(9-4-2-1-3-5-9)11-8-10(17(20)21)6-7-12(11)16-14/h1-8,16H,(H,18,19).
What are the key properties of (5-nitro-3-phenyl-1H-indol-2-yl) hydrogen carbonate?
(5-nitro-3-phenyl-1H-indol-2-yl) hydrogen carbonate has a molecular weight of 298.25 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitro-3-phenyl-1H-indol-2-yl) hydrogen carbonate is sourced from PubChem (CID 68849165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).