2-[(2-hydroxy-5-nitro-1H-indol-3-yl)diazenyl]benzoic acid

C15H10N4O5 — CID 4041261

IUPAC2-[(2-hydroxy-5-nitro-1H-indol-3-yl)diazenyl]benzoic acid
SMILESO=C(O)c1ccccc1/N=N/c1c(O)[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C15H10N4O5/c20-14-13(10-7-8(19(23)24)5-6-11(10)16-14)18-17-12-4-2-1-3-9(12)15(21)22/h1-7,16,20H,(H,21,22)/b18-17+
InChIKeyVDWIKAWAMKZYSW-ISLYRVAYSA-N
MW326.27 g/mol
LogP3.90
Rot. Bonds4

About 2-[(2-hydroxy-5-nitro-1H-indol-3-yl)diazenyl]benzoic acid

2-[(2-hydroxy-5-nitro-1H-indol-3-yl)diazenyl]benzoic acid (PubChem CID 4041261) has the molecular formula C15H10N4O5 and a molecular weight of 326.27 g/mol. Its IUPAC name is 2-[(2-hydroxy-5-nitro-1H-indol-3-yl)diazenyl]benzoic acid.

Molecular Properties

Compound Name2-[(2-hydroxy-5-nitro-1H-indol-3-yl)diazenyl]benzoic acid
PubChem CID4041261
Molecular FormulaC15H10N4O5
Molecular Weight326.27 g/mol
Exact Mass326.07
IUPAC Name2-[(2-hydroxy-5-nitro-1H-indol-3-yl)diazenyl]benzoic acid
SMILESO=C(O)c1ccccc1/N=N/c1c(O)[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C15H10N4O5/c20-14-13(10-7-8(19(23)24)5-6-11(10)16-14)18-17-12-4-2-1-3-9(12)15(21)22/h1-7,16,20H,(H,21,22)/b18-17+
InChIKeyVDWIKAWAMKZYSW-ISLYRVAYSA-N
XLogP3.90
TPSA141.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[N'-(2-Oxo-1,2-dihydro-indol-3-ylidene)-hydrazino]-benzoic acid
CID 5033943
(3Z)-3-[2-(2-carboxyphenyl)hydrazin-1-ylidene]-2-oxo-2,3-dihydro-1H-indole-5-carboxylic acid
CID 135924030
4-(2-(5,7-Dimethyl-2-oxoindolin-3-ylidene)hydrazineyl)benzoic acid
CID 5238140
5-nitro-3-(3-oxo-1H-indol-2-ylidene)-1H-indol-2-one
CID 135418376
(E)-N'-(5-nitro-2-oxoindolin-3-ylidene)hexanehydrazide
CID 3789101
2-[(4-methylphenyl)amino]-N'-[(3E)-5-nitro-2-oxo-1,2-dihydro-3H-indol-3-ylidene]acetohydrazide (non-preferred name)
CID 3257213
N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-nitrobenzamide
CID 3718757
2-[(2-methylphenyl)amino]-N'-[(3Z)-5-nitro-2-oxo-1,2-dihydro-3H-indol-3-ylidene]acetohydrazide (non-preferred name)
CID 3822490
2-chloro-N'-(5-nitro-2-oxo-3-indolyl)benzohydrazide
CID 4986115
(3Z)-5-fluoro-1H-indole-2,3-dione 3-[(4-nitrophenyl)hydrazone]
CID 135594431
3-(2-(4-Nitrophenyl)hydrazinyl)indol-2-one
CID 3776068
(3Z)-3-[2-(3-carboxyphenyl)hydrazin-1-ylidene]-2-oxo-2,3-dihydro-1H-indole-5-carboxylic acid
CID 135924021

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-5-nitro-1H-indol-3-yl)diazenyl]benzoic acid?
The IUPAC name of 2-[(2-hydroxy-5-nitro-1H-indol-3-yl)diazenyl]benzoic acid (CID 4041261) is 2-[(2-hydroxy-5-nitro-1H-indol-3-yl)diazenyl]benzoic acid.
What is the SMILES notation for 2-[(2-hydroxy-5-nitro-1H-indol-3-yl)diazenyl]benzoic acid?
The canonical SMILES for 2-[(2-hydroxy-5-nitro-1H-indol-3-yl)diazenyl]benzoic acid is O=C(O)c1ccccc1/N=N/c1c(O)[nH]c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 2-[(2-hydroxy-5-nitro-1H-indol-3-yl)diazenyl]benzoic acid?
The InChIKey is VDWIKAWAMKZYSW-ISLYRVAYSA-N. The full InChI is InChI=1S/C15H10N4O5/c20-14-13(10-7-8(19(23)24)5-6-11(10)16-14)18-17-12-4-2-1-3-9(12)15(21)22/h1-7,16,20H,(H,21,22)/b18-17+.
What are the key properties of 2-[(2-hydroxy-5-nitro-1H-indol-3-yl)diazenyl]benzoic acid?
2-[(2-hydroxy-5-nitro-1H-indol-3-yl)diazenyl]benzoic acid has a molecular weight of 326.27 g/mol, XLogP of 3.90, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-5-nitro-1H-indol-3-yl)diazenyl]benzoic acid is sourced from PubChem (CID 4041261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).