2-nitro-3-nitrosobenzene-1,4-diol

C6H4N2O5 — CID 150129256

IUPAC2-nitro-3-nitrosobenzene-1,4-diol
SMILESO=Nc1c(O)ccc(O)c1[N+](=O)[O-]
InChIInChI=1S/C6H4N2O5/c9-3-1-2-4(10)6(8(12)13)5(3)7-11/h1-2,9-10H
InChIKeyFAWRVVNZMLXLIS-UHFFFAOYSA-N
MW184.11 g/mol
LogP1.40
Rot. Bonds2

About 2-nitro-3-nitrosobenzene-1,4-diol

2-nitro-3-nitrosobenzene-1,4-diol (PubChem CID 150129256) has the molecular formula C6H4N2O5 and a molecular weight of 184.11 g/mol. Its IUPAC name is 2-nitro-3-nitrosobenzene-1,4-diol.

Molecular Properties

Compound Name2-nitro-3-nitrosobenzene-1,4-diol
PubChem CID150129256
Molecular FormulaC6H4N2O5
Molecular Weight184.11 g/mol
Exact Mass184.01
IUPAC Name2-nitro-3-nitrosobenzene-1,4-diol
SMILESO=Nc1c(O)ccc(O)c1[N+](=O)[O-]
InChIInChI=1S/C6H4N2O5/c9-3-1-2-4(10)6(8(12)13)5(3)7-11/h1-2,9-10H
InChIKeyFAWRVVNZMLXLIS-UHFFFAOYSA-N
XLogP1.40
TPSA113.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.11
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', '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

lead(2+);2-nitrobenzene-1,3-diol
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1,1,3,3-tetramethyl-4-nitro-2H-inden-5-ol
CID 12555406
2-(3-hydroxy-2-nitrophenyl)acetaldehyde
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7-methyl-1-nitronaphthalen-2-ol
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2-nitrobenzene-1,3-diol;2-nitrobenzene-1,4-diol
CID 162059656
4-chloro-3-nitro-2-propan-2-ylphenol
CID 146026776
(4-hydroxy-2-iodo-3-nitrophenyl) thiohypofluorite
CID 22763524
4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
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4-hydroxy-2-methyl-3-nitrobenzamide
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CID 171007386

Frequently Asked Questions

What is the IUPAC name of 2-nitro-3-nitrosobenzene-1,4-diol?
The IUPAC name of 2-nitro-3-nitrosobenzene-1,4-diol (CID 150129256) is 2-nitro-3-nitrosobenzene-1,4-diol.
What is the SMILES notation for 2-nitro-3-nitrosobenzene-1,4-diol?
The canonical SMILES for 2-nitro-3-nitrosobenzene-1,4-diol is O=Nc1c(O)ccc(O)c1[N+](=O)[O-].
What is the InChIKey of 2-nitro-3-nitrosobenzene-1,4-diol?
The InChIKey is FAWRVVNZMLXLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2O5/c9-3-1-2-4(10)6(8(12)13)5(3)7-11/h1-2,9-10H.
What are the key properties of 2-nitro-3-nitrosobenzene-1,4-diol?
2-nitro-3-nitrosobenzene-1,4-diol has a molecular weight of 184.11 g/mol, XLogP of 1.40, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-3-nitrosobenzene-1,4-diol is sourced from PubChem (CID 150129256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).