2-[(2-chloro-4-nitrophenyl)diazenyl]-5-methoxy-4-methylbenzenediazonium;hydrogen sulfate

C14H12ClN5O7S — CID 57356757

IUPAC2-[(2-chloro-4-nitrophenyl)diazenyl]-5-methoxy-4-methylbenzenediazonium;hydrogen sulfate
SMILESCOc1cc([N+]#N)c(/N=N/c2ccc([N+](=O)[O-])cc2Cl)cc1C.O=S(=O)([O-])O
InChIInChI=1S/C14H11ClN5O3.H2O4S/c1-8-5-13(12(17-16)7-14(8)23-2)19-18-11-4-3-9(20(21)22)6-10(11)15;1-5(2,3)4/h3-7H,1-2H3;(H2,1,2,3,4)/q+1;/p-1/b19-18+;
InChIKeyWXBMCJBSNCZTIW-LTRPLHCISA-M
MW429.80 g/mol
LogP4.47
Rot. Bonds4

About 2-[(2-chloro-4-nitrophenyl)diazenyl]-5-methoxy-4-methylbenzenediazonium;hydrogen sulfate

2-[(2-chloro-4-nitrophenyl)diazenyl]-5-methoxy-4-methylbenzenediazonium;hydrogen sulfate (PubChem CID 57356757) has the molecular formula C14H12ClN5O7S and a molecular weight of 429.80 g/mol. Its IUPAC name is 2-[(2-chloro-4-nitrophenyl)diazenyl]-5-methoxy-4-methylbenzenediazonium;hydrogen sulfate.

Molecular Properties

Compound Name2-[(2-chloro-4-nitrophenyl)diazenyl]-5-methoxy-4-methylbenzenediazonium;hydrogen sulfate
PubChem CID57356757
Molecular FormulaC14H12ClN5O7S
Molecular Weight429.80 g/mol
Exact Mass429.01
IUPAC Name2-[(2-chloro-4-nitrophenyl)diazenyl]-5-methoxy-4-methylbenzenediazonium;hydrogen sulfate
SMILESCOc1cc([N+]#N)c(/N=N/c2ccc([N+](=O)[O-])cc2Cl)cc1C.O=S(=O)([O-])O
InChIInChI=1S/C14H11ClN5O3.H2O4S/c1-8-5-13(12(17-16)7-14(8)23-2)19-18-11-4-3-9(20(21)22)6-10(11)15;1-5(2,3)4/h3-7H,1-2H3;(H2,1,2,3,4)/q+1;/p-1/b19-18+;
InChIKeyWXBMCJBSNCZTIW-LTRPLHCISA-M
XLogP4.47
TPSA182.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.80
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', '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

hydrogen sulfate;2-methylsulfonyl-4-nitrobenzenediazonium
CID 71374569
2-cyano-4-nitrobenzenediazonium;hydrogen sulfate
CID 14528947
boric acid;dihydrogen borate;2-methoxy-4-nitrobenzenediazonium
CID 173223766
4,6-dichloro-N-[4-[(2-chloro-4-nitrophenyl)diazenyl]-3-methoxyphenyl]-1,3,5-triazin-2-amine
CID 132523379
2,5-dimethyl-4-[(4-nitrophenyl)diazenyl]benzenediazonium
CID 59112489
(2-methoxy-5-nitrophenyl) hydrogen sulfate
CID 91556301
N-(2-chloro-4-nitrophenyl)methanimine
CID 142216814
N-(4-chloro-2-methoxy-5-methylphenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 8822841
(2-chloro-4-nitrophenyl) 3,4-dimethoxybenzenesulfonate
CID 18086401
1-chloro-2-methyl-4-nitrobenzene;sulfane
CID 162192887
CID 170854100
CID 170854100
4-[(2-chloro-4-nitrophenyl)diazenyl]-N,N-bis(2-methoxyethyl)aniline
CID 71320186

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-nitrophenyl)diazenyl]-5-methoxy-4-methylbenzenediazonium;hydrogen sulfate?
The IUPAC name of 2-[(2-chloro-4-nitrophenyl)diazenyl]-5-methoxy-4-methylbenzenediazonium;hydrogen sulfate (CID 57356757) is 2-[(2-chloro-4-nitrophenyl)diazenyl]-5-methoxy-4-methylbenzenediazonium;hydrogen sulfate.
What is the SMILES notation for 2-[(2-chloro-4-nitrophenyl)diazenyl]-5-methoxy-4-methylbenzenediazonium;hydrogen sulfate?
The canonical SMILES for 2-[(2-chloro-4-nitrophenyl)diazenyl]-5-methoxy-4-methylbenzenediazonium;hydrogen sulfate is COc1cc([N+]#N)c(/N=N/c2ccc([N+](=O)[O-])cc2Cl)cc1C.O=S(=O)([O-])O.
What is the InChIKey of 2-[(2-chloro-4-nitrophenyl)diazenyl]-5-methoxy-4-methylbenzenediazonium;hydrogen sulfate?
The InChIKey is WXBMCJBSNCZTIW-LTRPLHCISA-M. The full InChI is InChI=1S/C14H11ClN5O3.H2O4S/c1-8-5-13(12(17-16)7-14(8)23-2)19-18-11-4-3-9(20(21)22)6-10(11)15;1-5(2,3)4/h3-7H,1-2H3;(H2,1,2,3,4)/q+1;/p-1/b19-18+;.
What are the key properties of 2-[(2-chloro-4-nitrophenyl)diazenyl]-5-methoxy-4-methylbenzenediazonium;hydrogen sulfate?
2-[(2-chloro-4-nitrophenyl)diazenyl]-5-methoxy-4-methylbenzenediazonium;hydrogen sulfate has a molecular weight of 429.80 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-nitrophenyl)diazenyl]-5-methoxy-4-methylbenzenediazonium;hydrogen sulfate is sourced from PubChem (CID 57356757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).