2-[(Z)-[(E)-[amino(prop-2-enylsulfanyl)methylidene]hydrazinylidene]methyl]-4-nitrophenolate

C11H11N4O3S- — CID 7398426

IUPAC2-[(Z)-[(E)-[amino(prop-2-enylsulfanyl)methylidene]hydrazinylidene]methyl]-4-nitrophenolate
SMILESC=CCS/C(N)=N/N=C\c1cc([N+](=O)[O-])ccc1[O-]
InChIInChI=1S/C11H12N4O3S/c1-2-5-19-11(12)14-13-7-8-6-9(15(17)18)3-4-10(8)16/h2-4,6-7,16H,1,5H2,(H2,12,14)/p-1/b13-7-
InChIKeyBDQUYKZUEMHXNA-QPEQYQDCSA-M
MW279.30 g/mol
LogP1.24
Rot. Bonds5

About 2-[(Z)-[(E)-[amino(prop-2-enylsulfanyl)methylidene]hydrazinylidene]methyl]-4-nitrophenolate

2-[(Z)-[(E)-[amino(prop-2-enylsulfanyl)methylidene]hydrazinylidene]methyl]-4-nitrophenolate (PubChem CID 7398426) has the molecular formula C11H11N4O3S- and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-[(Z)-[(E)-[amino(prop-2-enylsulfanyl)methylidene]hydrazinylidene]methyl]-4-nitrophenolate.

Molecular Properties

Compound Name2-[(Z)-[(E)-[amino(prop-2-enylsulfanyl)methylidene]hydrazinylidene]methyl]-4-nitrophenolate
PubChem CID7398426
Molecular FormulaC11H11N4O3S-
Molecular Weight279.30 g/mol
Exact Mass279.06
IUPAC Name2-[(Z)-[(E)-[amino(prop-2-enylsulfanyl)methylidene]hydrazinylidene]methyl]-4-nitrophenolate
SMILESC=CCS/C(N)=N/N=C\c1cc([N+](=O)[O-])ccc1[O-]
InChIInChI=1S/C11H12N4O3S/c1-2-5-19-11(12)14-13-7-8-6-9(15(17)18)3-4-10(8)16/h2-4,6-7,16H,1,5H2,(H2,12,14)/p-1/b13-7-
InChIKeyBDQUYKZUEMHXNA-QPEQYQDCSA-M
XLogP1.24
TPSA116.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

manganese(3+);4-nitro-2-[2-[(5-nitro-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate
CID 6712093
prop-2-enyl N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 5022451
benzyl N'-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]carbamimidothioate
CID 168612099
2-[(2-chloro-5-nitrophenyl)methylideneamino]guanidine
CID 66841899
4-nitro-2-(prop-2-ynyliminomethyl)phenolate
CID 7608898
2-[(2-methoxy-5-nitrophenyl)methylideneamino]guanidine
CID 70180753
2-[(1-ethoxycarbonylpiperidin-4-yl)iminomethyl]-4-nitrophenolate
CID 7611658
2-(benzyliminomethyl)-4-nitrophenolate
CID 2185214
chlorocopper(1+);2-[2-(2-hydroxyethylamino)ethyliminomethyl]-4-nitrophenolate
CID 46838697
2-[[(2S)-1-hydroxybutan-2-yl]iminomethyl]-4-nitrophenolate
CID 7300824
2-[(2-fluoro-5-nitrophenyl)methylideneamino]-1-hydroxyguanidine
CID 90876369
2-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-1-nitroguanidine
CID 136693031

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[(E)-[amino(prop-2-enylsulfanyl)methylidene]hydrazinylidene]methyl]-4-nitrophenolate?
The IUPAC name of 2-[(Z)-[(E)-[amino(prop-2-enylsulfanyl)methylidene]hydrazinylidene]methyl]-4-nitrophenolate (CID 7398426) is 2-[(Z)-[(E)-[amino(prop-2-enylsulfanyl)methylidene]hydrazinylidene]methyl]-4-nitrophenolate.
What is the SMILES notation for 2-[(Z)-[(E)-[amino(prop-2-enylsulfanyl)methylidene]hydrazinylidene]methyl]-4-nitrophenolate?
The canonical SMILES for 2-[(Z)-[(E)-[amino(prop-2-enylsulfanyl)methylidene]hydrazinylidene]methyl]-4-nitrophenolate is C=CCS/C(N)=N/N=C\c1cc([N+](=O)[O-])ccc1[O-].
What is the InChIKey of 2-[(Z)-[(E)-[amino(prop-2-enylsulfanyl)methylidene]hydrazinylidene]methyl]-4-nitrophenolate?
The InChIKey is BDQUYKZUEMHXNA-QPEQYQDCSA-M. The full InChI is InChI=1S/C11H12N4O3S/c1-2-5-19-11(12)14-13-7-8-6-9(15(17)18)3-4-10(8)16/h2-4,6-7,16H,1,5H2,(H2,12,14)/p-1/b13-7-.
What are the key properties of 2-[(Z)-[(E)-[amino(prop-2-enylsulfanyl)methylidene]hydrazinylidene]methyl]-4-nitrophenolate?
2-[(Z)-[(E)-[amino(prop-2-enylsulfanyl)methylidene]hydrazinylidene]methyl]-4-nitrophenolate has a molecular weight of 279.30 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[(E)-[amino(prop-2-enylsulfanyl)methylidene]hydrazinylidene]methyl]-4-nitrophenolate is sourced from PubChem (CID 7398426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).