3-(5-bromo-3-nitroso-1H-indol-2-yl)-6-nitro-1H-indol-2-ol

C16H9BrN4O4 — CID 135971475

IUPAC3-(5-bromo-3-nitroso-1H-indol-2-yl)-6-nitro-1H-indol-2-ol
SMILESO=Nc1c(-c2c(O)[nH]c3cc([N+](=O)[O-])ccc23)[nH]c2ccc(Br)cc12
InChIInChI=1S/C16H9BrN4O4/c17-7-1-4-11-10(5-7)14(20-23)15(18-11)13-9-3-2-8(21(24)25)6-12(9)19-16(13)22/h1-6,18-19,22H
InChIKeyFQTNKEIZIOYNON-UHFFFAOYSA-N
MW401.18 g/mol
LogP5.09
Rot. Bonds3

About 3-(5-bromo-3-nitroso-1H-indol-2-yl)-6-nitro-1H-indol-2-ol

3-(5-bromo-3-nitroso-1H-indol-2-yl)-6-nitro-1H-indol-2-ol (PubChem CID 135971475) has the molecular formula C16H9BrN4O4 and a molecular weight of 401.18 g/mol. Its IUPAC name is 3-(5-bromo-3-nitroso-1H-indol-2-yl)-6-nitro-1H-indol-2-ol.

Molecular Properties

Compound Name3-(5-bromo-3-nitroso-1H-indol-2-yl)-6-nitro-1H-indol-2-ol
PubChem CID135971475
Molecular FormulaC16H9BrN4O4
Molecular Weight401.18 g/mol
Exact Mass399.98
IUPAC Name3-(5-bromo-3-nitroso-1H-indol-2-yl)-6-nitro-1H-indol-2-ol
SMILESO=Nc1c(-c2c(O)[nH]c3cc([N+](=O)[O-])ccc23)[nH]c2ccc(Br)cc12
InChIInChI=1S/C16H9BrN4O4/c17-7-1-4-11-10(5-7)14(20-23)15(18-11)13-9-3-2-8(21(24)25)6-12(9)19-16(13)22/h1-6,18-19,22H
InChIKeyFQTNKEIZIOYNON-UHFFFAOYSA-N
XLogP5.09
TPSA124.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.18
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

Indirubin-3'-monoxime
CID 3707
6-Bromoindirubin-3'-oxime
CID 448949
7-bromo-3-[3-(hydroxyamino)-1H-indol-2-yl]indol-2-one
CID 135423792
(2z,3e)-7'-Bromo-3-(Hydroxyimino)-2'-Oxo-1,1',2',3-Tetrahydro-2,3'-Biindole-5-Carboxylic Acid
CID 135566513
Indirubin deriv. 7g
CID 135434963
5-iodo-Indirubin-3'-monoxime
CID 403176
5'-Fluoroindirubinoxime
CID 135398503
(3Z)-3-[(3E)-3-hydroxyiminoindolin-2-ylidene]-5-methyl-indolin-2-one
CID 135418352
7-fluoro-3-[3-(hydroxyamino)-1H-indol-2-yl]indol-2-one
CID 135423790
(2''Z,3''E)-7-iodoindirubin-3''-oxime
CID 135423793
6-fluoro-3-(3-nitroso-1H-indol-2-yl)-1H-indol-2-ol
CID 135445364
3-(6-bromo-3-nitroso-1H-indol-2-yl)-1H-indol-2-ol
CID 135468043

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-3-nitroso-1H-indol-2-yl)-6-nitro-1H-indol-2-ol?
The IUPAC name of 3-(5-bromo-3-nitroso-1H-indol-2-yl)-6-nitro-1H-indol-2-ol (CID 135971475) is 3-(5-bromo-3-nitroso-1H-indol-2-yl)-6-nitro-1H-indol-2-ol.
What is the SMILES notation for 3-(5-bromo-3-nitroso-1H-indol-2-yl)-6-nitro-1H-indol-2-ol?
The canonical SMILES for 3-(5-bromo-3-nitroso-1H-indol-2-yl)-6-nitro-1H-indol-2-ol is O=Nc1c(-c2c(O)[nH]c3cc([N+](=O)[O-])ccc23)[nH]c2ccc(Br)cc12.
What is the InChIKey of 3-(5-bromo-3-nitroso-1H-indol-2-yl)-6-nitro-1H-indol-2-ol?
The InChIKey is FQTNKEIZIOYNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrN4O4/c17-7-1-4-11-10(5-7)14(20-23)15(18-11)13-9-3-2-8(21(24)25)6-12(9)19-16(13)22/h1-6,18-19,22H.
What are the key properties of 3-(5-bromo-3-nitroso-1H-indol-2-yl)-6-nitro-1H-indol-2-ol?
3-(5-bromo-3-nitroso-1H-indol-2-yl)-6-nitro-1H-indol-2-ol has a molecular weight of 401.18 g/mol, XLogP of 5.09, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-3-nitroso-1H-indol-2-yl)-6-nitro-1H-indol-2-ol is sourced from PubChem (CID 135971475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).