6-hydroxy-1-nitroindole-3-carbonitrile

C9H5N3O3 — CID 174924952

IUPAC6-hydroxy-1-nitroindole-3-carbonitrile
SMILESN#Cc1cn([N+](=O)[O-])c2cc(O)ccc12
InChIInChI=1S/C9H5N3O3/c10-4-6-5-11(12(14)15)9-3-7(13)1-2-8(6)9/h1-3,5,13H
InChIKeyTYTFPPOVTKDOAK-UHFFFAOYSA-N
MW203.16 g/mol
LogP1.26
Rot. Bonds1

About 6-hydroxy-1-nitroindole-3-carbonitrile

6-hydroxy-1-nitroindole-3-carbonitrile (PubChem CID 174924952) has the molecular formula C9H5N3O3 and a molecular weight of 203.16 g/mol. Its IUPAC name is 6-hydroxy-1-nitroindole-3-carbonitrile.

Molecular Properties

Compound Name6-hydroxy-1-nitroindole-3-carbonitrile
PubChem CID174924952
Molecular FormulaC9H5N3O3
Molecular Weight203.16 g/mol
Exact Mass203.03
IUPAC Name6-hydroxy-1-nitroindole-3-carbonitrile
SMILESN#Cc1cn([N+](=O)[O-])c2cc(O)ccc12
InChIInChI=1S/C9H5N3O3/c10-4-6-5-11(12(14)15)9-3-7(13)1-2-8(6)9/h1-3,5,13H
InChIKeyTYTFPPOVTKDOAK-UHFFFAOYSA-N
XLogP1.26
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.16
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': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-chloro-1-nitroindole-3-carbonitrile
CID 175323268
1-cyclobutyl-6-hydroxyindole-3-carbonitrile;1-cyclobutyl-6-methoxyindole-3-carbonitrile
CID 158263039
2,4-dihydroxybenzonitrile
CID 3017520
1-(4-ethylphenyl)-6-nitroindole-3-carbonitrile
CID 160992721
2-(4-hydroxyphenyl)-5-nitrobenzonitrile
CID 23508482
9-hydroxycarbazole-2,7-diol
CID 118518273
3-cyano-1-ethylindole-6-carboxylic acid
CID 59425917
4-hydroxy-2-sulfanylbenzonitrile
CID 91873860
1-(2-methyl-3-pyridinyl)-6-nitroindole-3-carbonitrile
CID 155391971
6-amino-1-methylindole-3-carbonitrile
CID 59335124
2-cyano-4-hydroxybenzenesulfonic acid
CID 118599761
2,3-dihydroxy-3-(4-hydroxy-2-nitrophenyl)propanenitrile
CID 171870730

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1-nitroindole-3-carbonitrile?
The IUPAC name of 6-hydroxy-1-nitroindole-3-carbonitrile (CID 174924952) is 6-hydroxy-1-nitroindole-3-carbonitrile.
What is the SMILES notation for 6-hydroxy-1-nitroindole-3-carbonitrile?
The canonical SMILES for 6-hydroxy-1-nitroindole-3-carbonitrile is N#Cc1cn([N+](=O)[O-])c2cc(O)ccc12.
What is the InChIKey of 6-hydroxy-1-nitroindole-3-carbonitrile?
The InChIKey is TYTFPPOVTKDOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N3O3/c10-4-6-5-11(12(14)15)9-3-7(13)1-2-8(6)9/h1-3,5,13H.
What are the key properties of 6-hydroxy-1-nitroindole-3-carbonitrile?
6-hydroxy-1-nitroindole-3-carbonitrile has a molecular weight of 203.16 g/mol, XLogP of 1.26, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1-nitroindole-3-carbonitrile is sourced from PubChem (CID 174924952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).