1H-indole;5-nitro-1H-indole

C16H13N3O2 — CID 172790290

IUPAC1H-indole;5-nitro-1H-indole
SMILESO=[N+]([O-])c1ccc2[nH]ccc2c1.c1ccc2[nH]ccc2c1
InChIInChI=1S/C8H6N2O2.C8H7N/c11-10(12)7-1-2-8-6(5-7)3-4-9-8;1-2-4-8-7(3-1)5-6-9-8/h1-5,9H;1-6,9H
InChIKeyPLYQWSUKPBJOLY-UHFFFAOYSA-N
MW279.30 g/mol
LogP4.24
Rot. Bonds1

About 1H-indole;5-nitro-1H-indole

1H-indole;5-nitro-1H-indole (PubChem CID 172790290) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 1H-indole;5-nitro-1H-indole.

Molecular Properties

Compound Name1H-indole;5-nitro-1H-indole
PubChem CID172790290
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name1H-indole;5-nitro-1H-indole
SMILESO=[N+]([O-])c1ccc2[nH]ccc2c1.c1ccc2[nH]ccc2c1
InChIInChI=1S/C8H6N2O2.C8H7N/c11-10(12)7-1-2-8-6(5-7)3-4-9-8;1-2-4-8-7(3-1)5-6-9-8/h1-5,9H;1-6,9H
InChIKeyPLYQWSUKPBJOLY-UHFFFAOYSA-N
XLogP4.24
TPSA74.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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1H-indole;oxozinc
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1H-indole;dihydrochloride
CID 18796541
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CID 175329356
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CID 174930358
disodium;tris(1H-indole);sulfide
CID 67840647
5-deuterio-6-nitro-1H-indole
CID 88955440
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ethane;1H-indole;methane
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Frequently Asked Questions

What is the IUPAC name of 1H-indole;5-nitro-1H-indole?
The IUPAC name of 1H-indole;5-nitro-1H-indole (CID 172790290) is 1H-indole;5-nitro-1H-indole.
What is the SMILES notation for 1H-indole;5-nitro-1H-indole?
The canonical SMILES for 1H-indole;5-nitro-1H-indole is O=[N+]([O-])c1ccc2[nH]ccc2c1.c1ccc2[nH]ccc2c1.
What is the InChIKey of 1H-indole;5-nitro-1H-indole?
The InChIKey is PLYQWSUKPBJOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O2.C8H7N/c11-10(12)7-1-2-8-6(5-7)3-4-9-8;1-2-4-8-7(3-1)5-6-9-8/h1-5,9H;1-6,9H.
What are the key properties of 1H-indole;5-nitro-1H-indole?
1H-indole;5-nitro-1H-indole has a molecular weight of 279.30 g/mol, XLogP of 4.24, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indole;5-nitro-1H-indole is sourced from PubChem (CID 172790290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).