sodium;2-amino-4-chlorophenol;1-chloro-2-nitrobenzene;chlorate;hydrochloride

C12H11Cl4N2NaO6 — CID 160565149

IUPACsodium;2-amino-4-chlorophenol;1-chloro-2-nitrobenzene;chlorate;hydrochloride
SMILESCl.Nc1cc(Cl)ccc1O.O=[N+]([O-])c1ccccc1Cl.[Na+].[O-][Cl+2]([O-])[O-]
InChIInChI=1S/C6H4ClNO2.C6H6ClNO.ClO3.ClH.Na/c7-5-3-1-2-4-6(5)8(9)10;7-4-1-2-6(9)5(8)3-4;2-1(3)4;;/h1-4H;1-3,9H,8H2;;1H;/q;;-1;;+1
InChIKeyMYEJHOVGSBCING-UHFFFAOYSA-N
MW444.03 g/mol
LogP-2.27
Rot. Bonds1

About sodium;2-amino-4-chlorophenol;1-chloro-2-nitrobenzene;chlorate;hydrochloride

sodium;2-amino-4-chlorophenol;1-chloro-2-nitrobenzene;chlorate;hydrochloride (PubChem CID 160565149) has the molecular formula C12H11Cl4N2NaO6 and a molecular weight of 444.03 g/mol. Its IUPAC name is sodium;2-amino-4-chlorophenol;1-chloro-2-nitrobenzene;chlorate;hydrochloride.

Molecular Properties

Compound Namesodium;2-amino-4-chlorophenol;1-chloro-2-nitrobenzene;chlorate;hydrochloride
PubChem CID160565149
Molecular FormulaC12H11Cl4N2NaO6
Molecular Weight444.03 g/mol
Exact Mass441.93
IUPAC Namesodium;2-amino-4-chlorophenol;1-chloro-2-nitrobenzene;chlorate;hydrochloride
SMILESCl.Nc1cc(Cl)ccc1O.O=[N+]([O-])c1ccccc1Cl.[Na+].[O-][Cl+2]([O-])[O-]
InChIInChI=1S/C6H4ClNO2.C6H6ClNO.ClO3.ClH.Na/c7-5-3-1-2-4-6(5)8(9)10;7-4-1-2-6(9)5(8)3-4;2-1(3)4;;/h1-4H;1-3,9H,8H2;;1H;/q;;-1;;+1
InChIKeyMYEJHOVGSBCING-UHFFFAOYSA-N
XLogP-2.27
TPSA158.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.03
LogP ≤ 5-2.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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

1-chloro-2-nitrobenzene;2-nitrophenol
CID 175689577
1-chloro-2-nitrobenzene;methanol
CID 157371441
2-chlorophenol;2-nitrophenol
CID 23467444
2-amino-4-chlorophenol;carbon dioxide
CID 160735272
(2-amino-5-chlorophenyl)-(2-nitrophenyl)methanone
CID 15908933
4-chloro-2-nitroaniline
CID 6979
1-chloro-2-nitrobenzene;1-nitro-2-(2-nitrophenyl)benzene
CID 159796978
2-nitroaniline;dihydrochloride
CID 69408891
disodium;hydride;2-nitrophenol
CID 174745512
4-chloro-1-(2-chlorophenyl)-2-nitrobenzene
CID 175258433
1-(5-chloro-2-hydroxyphenyl)-3-(2-nitrophenyl)thiourea
CID 127594666
4-chloro-2-[(2-nitroanilino)methyl]phenol
CID 43718212

Frequently Asked Questions

What is the IUPAC name of sodium;2-amino-4-chlorophenol;1-chloro-2-nitrobenzene;chlorate;hydrochloride?
The IUPAC name of sodium;2-amino-4-chlorophenol;1-chloro-2-nitrobenzene;chlorate;hydrochloride (CID 160565149) is sodium;2-amino-4-chlorophenol;1-chloro-2-nitrobenzene;chlorate;hydrochloride.
What is the SMILES notation for sodium;2-amino-4-chlorophenol;1-chloro-2-nitrobenzene;chlorate;hydrochloride?
The canonical SMILES for sodium;2-amino-4-chlorophenol;1-chloro-2-nitrobenzene;chlorate;hydrochloride is Cl.Nc1cc(Cl)ccc1O.O=[N+]([O-])c1ccccc1Cl.[Na+].[O-][Cl+2]([O-])[O-].
What is the InChIKey of sodium;2-amino-4-chlorophenol;1-chloro-2-nitrobenzene;chlorate;hydrochloride?
The InChIKey is MYEJHOVGSBCING-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClNO2.C6H6ClNO.ClO3.ClH.Na/c7-5-3-1-2-4-6(5)8(9)10;7-4-1-2-6(9)5(8)3-4;2-1(3)4;;/h1-4H;1-3,9H,8H2;;1H;/q;;-1;;+1.
What are the key properties of sodium;2-amino-4-chlorophenol;1-chloro-2-nitrobenzene;chlorate;hydrochloride?
sodium;2-amino-4-chlorophenol;1-chloro-2-nitrobenzene;chlorate;hydrochloride has a molecular weight of 444.03 g/mol, XLogP of -2.27, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-amino-4-chlorophenol;1-chloro-2-nitrobenzene;chlorate;hydrochloride is sourced from PubChem (CID 160565149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).