2-[N-ethyl-3-nitro-4-(1,2-oxazol-5-yldiazenyl)anilino]ethyl sulfate

C13H14N5O7S- — CID 140655745

IUPAC2-[N-ethyl-3-nitro-4-(1,2-oxazol-5-yldiazenyl)anilino]ethyl sulfate
SMILESCCN(CCOS(=O)(=O)[O-])c1ccc(/N=N/c2ccno2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N5O7S/c1-2-17(7-8-24-26(21,22)23)10-3-4-11(12(9-10)18(19)20)15-16-13-5-6-14-25-13/h3-6,9H,2,7-8H2,1H3,(H,21,22,23)/p-1/b16-15+
InChIKeyPORSPTRBKWBNNV-FOCLMDBBSA-M
MW384.35 g/mol
LogP2.30
Rot. Bonds9

About 2-[N-ethyl-3-nitro-4-(1,2-oxazol-5-yldiazenyl)anilino]ethyl sulfate

2-[N-ethyl-3-nitro-4-(1,2-oxazol-5-yldiazenyl)anilino]ethyl sulfate (PubChem CID 140655745) has the molecular formula C13H14N5O7S- and a molecular weight of 384.35 g/mol. Its IUPAC name is 2-[N-ethyl-3-nitro-4-(1,2-oxazol-5-yldiazenyl)anilino]ethyl sulfate.

Molecular Properties

Compound Name2-[N-ethyl-3-nitro-4-(1,2-oxazol-5-yldiazenyl)anilino]ethyl sulfate
PubChem CID140655745
Molecular FormulaC13H14N5O7S-
Molecular Weight384.35 g/mol
Exact Mass384.06
IUPAC Name2-[N-ethyl-3-nitro-4-(1,2-oxazol-5-yldiazenyl)anilino]ethyl sulfate
SMILESCCN(CCOS(=O)(=O)[O-])c1ccc(/N=N/c2ccno2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N5O7S/c1-2-17(7-8-24-26(21,22)23)10-3-4-11(12(9-10)18(19)20)15-16-13-5-6-14-25-13/h3-6,9H,2,7-8H2,1H3,(H,21,22,23)/p-1/b16-15+
InChIKeyPORSPTRBKWBNNV-FOCLMDBBSA-M
XLogP2.30
TPSA163.56 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.35
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[N-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)diazenyl]-2-nitroanilino]ethyl sulfate
CID 140655740
disodium;2-[4-[[4-[ethyl(2-sulfonatooxyethyl)amino]phenyl]diazenyl]phenyl]sulfonylethyl sulfate
CID 13007465
2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl trifluoromethanesulfonate
CID 134222535
4-[[4-[2-cyanoethyl(ethyl)amino]phenyl]diazenyl]-3-nitrobenzonitrile
CID 71327840
1-N-ethyl-1-N-(2-methoxyethyl)-4-nitrobenzene-1,3-diamine
CID 106751571
N-ethyl-4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline
CID 166504462
4-N,4-N-diethyl-1-N-(2-methoxyethyl)-2-nitrobenzene-1,4-diamine
CID 90811507
N-[5-(diethylamino)-2-[(5-fluoro-2,4-dinitrophenyl)diazenyl]phenyl]propanamide
CID 155150461
4-ethyl-3-nitro-N,N-dipropylaniline
CID 68587667
2-[N-ethyl-4-[(4-nitronaphthalen-1-yl)diazenyl]anilino]ethanol
CID 59814976
N-[5-(diethylamino)-2-[(2,4-dinitro-5-propoxyphenyl)diazenyl]phenyl]acetamide
CID 10994155
5-(diethylamino)-2-(pyridin-4-yldiazenyl)benzenesulfonic acid
CID 11739136

Frequently Asked Questions

What is the IUPAC name of 2-[N-ethyl-3-nitro-4-(1,2-oxazol-5-yldiazenyl)anilino]ethyl sulfate?
The IUPAC name of 2-[N-ethyl-3-nitro-4-(1,2-oxazol-5-yldiazenyl)anilino]ethyl sulfate (CID 140655745) is 2-[N-ethyl-3-nitro-4-(1,2-oxazol-5-yldiazenyl)anilino]ethyl sulfate.
What is the SMILES notation for 2-[N-ethyl-3-nitro-4-(1,2-oxazol-5-yldiazenyl)anilino]ethyl sulfate?
The canonical SMILES for 2-[N-ethyl-3-nitro-4-(1,2-oxazol-5-yldiazenyl)anilino]ethyl sulfate is CCN(CCOS(=O)(=O)[O-])c1ccc(/N=N/c2ccno2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[N-ethyl-3-nitro-4-(1,2-oxazol-5-yldiazenyl)anilino]ethyl sulfate?
The InChIKey is PORSPTRBKWBNNV-FOCLMDBBSA-M. The full InChI is InChI=1S/C13H15N5O7S/c1-2-17(7-8-24-26(21,22)23)10-3-4-11(12(9-10)18(19)20)15-16-13-5-6-14-25-13/h3-6,9H,2,7-8H2,1H3,(H,21,22,23)/p-1/b16-15+.
What are the key properties of 2-[N-ethyl-3-nitro-4-(1,2-oxazol-5-yldiazenyl)anilino]ethyl sulfate?
2-[N-ethyl-3-nitro-4-(1,2-oxazol-5-yldiazenyl)anilino]ethyl sulfate has a molecular weight of 384.35 g/mol, XLogP of 2.30, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-ethyl-3-nitro-4-(1,2-oxazol-5-yldiazenyl)anilino]ethyl sulfate is sourced from PubChem (CID 140655745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).