sodium;4-amino-2,3-difluorophenol;2,3-difluorobenzene-1,4-diol;nitrite;hydrochloride

C12H10ClF4N2NaO5 — CID 162129651

IUPACsodium;4-amino-2,3-difluorophenol;2,3-difluorobenzene-1,4-diol;nitrite;hydrochloride
SMILESCl.Nc1ccc(O)c(F)c1F.O=N[O-].Oc1ccc(O)c(F)c1F.[Na+]
InChIInChI=1S/C6H5F2NO.C6H4F2O2.ClH.HNO2.Na/c2*7-5-3(9)1-2-4(10)6(5)8;;2-1-3;/h1-2,10H,9H2;1-2,9-10H;1H;(H,2,3);/q;;;;+1/p-1
InChIKeyVDXSQWKHHFYVCT-UHFFFAOYSA-M
MW396.66 g/mol
LogP0.31
Rot. Bonds

About sodium;4-amino-2,3-difluorophenol;2,3-difluorobenzene-1,4-diol;nitrite;hydrochloride

sodium;4-amino-2,3-difluorophenol;2,3-difluorobenzene-1,4-diol;nitrite;hydrochloride (PubChem CID 162129651) has the molecular formula C12H10ClF4N2NaO5 and a molecular weight of 396.66 g/mol. Its IUPAC name is sodium;4-amino-2,3-difluorophenol;2,3-difluorobenzene-1,4-diol;nitrite;hydrochloride.

Molecular Properties

Compound Namesodium;4-amino-2,3-difluorophenol;2,3-difluorobenzene-1,4-diol;nitrite;hydrochloride
PubChem CID162129651
Molecular FormulaC12H10ClF4N2NaO5
Molecular Weight396.66 g/mol
Exact Mass396.01
IUPAC Namesodium;4-amino-2,3-difluorophenol;2,3-difluorobenzene-1,4-diol;nitrite;hydrochloride
SMILESCl.Nc1ccc(O)c(F)c1F.O=N[O-].Oc1ccc(O)c(F)c1F.[Na+]
InChIInChI=1S/C6H5F2NO.C6H4F2O2.ClH.HNO2.Na/c2*7-5-3(9)1-2-4(10)6(5)8;;2-1-3;/h1-2,10H,9H2;1-2,9-10H;1H;(H,2,3);/q;;;;+1/p-1
InChIKeyVDXSQWKHHFYVCT-UHFFFAOYSA-M
XLogP0.31
TPSA139.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.66
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-2-fluorophenol;ethane
CID 155586440
3-fluorobenzene-1,2,4-triamine
CID 89010456
methyl 6-amino-2-fluoro-3-hydroxybenzoate
CID 84769545
2-chloro-1-(2,3-difluoro-4-hydroxyphenyl)ethanone
CID 130769171
4,5-diamino-2,3-difluorophenol
CID 130057595
2,3-difluoro-4-hydroperoxyphenol
CID 158823013
3-amino-2-fluoro-4-hydroxybenzoic acid
CID 84653967
1,5-diamino-4,8-dihydroxyanthracene-9,10-dione;hydrochloride
CID 68949562
5-amino-4,8-difluoronaphthalen-1-ol
CID 18457395
benzene-1,2-diamine;platinum(4+);trichloride;nitrite
CID 24738639
2,3-difluoro-4-methylaniline;ethane
CID 145013768
2-amino-3-iodopyridin-4-ol;yttrium;nitrite
CID 135989939

Frequently Asked Questions

What is the IUPAC name of sodium;4-amino-2,3-difluorophenol;2,3-difluorobenzene-1,4-diol;nitrite;hydrochloride?
The IUPAC name of sodium;4-amino-2,3-difluorophenol;2,3-difluorobenzene-1,4-diol;nitrite;hydrochloride (CID 162129651) is sodium;4-amino-2,3-difluorophenol;2,3-difluorobenzene-1,4-diol;nitrite;hydrochloride.
What is the SMILES notation for sodium;4-amino-2,3-difluorophenol;2,3-difluorobenzene-1,4-diol;nitrite;hydrochloride?
The canonical SMILES for sodium;4-amino-2,3-difluorophenol;2,3-difluorobenzene-1,4-diol;nitrite;hydrochloride is Cl.Nc1ccc(O)c(F)c1F.O=N[O-].Oc1ccc(O)c(F)c1F.[Na+].
What is the InChIKey of sodium;4-amino-2,3-difluorophenol;2,3-difluorobenzene-1,4-diol;nitrite;hydrochloride?
The InChIKey is VDXSQWKHHFYVCT-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H5F2NO.C6H4F2O2.ClH.HNO2.Na/c2*7-5-3(9)1-2-4(10)6(5)8;;2-1-3;/h1-2,10H,9H2;1-2,9-10H;1H;(H,2,3);/q;;;;+1/p-1.
What are the key properties of sodium;4-amino-2,3-difluorophenol;2,3-difluorobenzene-1,4-diol;nitrite;hydrochloride?
sodium;4-amino-2,3-difluorophenol;2,3-difluorobenzene-1,4-diol;nitrite;hydrochloride has a molecular weight of 396.66 g/mol, XLogP of 0.31, 0 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-amino-2,3-difluorophenol;2,3-difluorobenzene-1,4-diol;nitrite;hydrochloride is sourced from PubChem (CID 162129651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).