4-nitro-2-(prop-2-ynyliminomethyl)phenolate

C10H7N2O3- — CID 7608898

IUPAC4-nitro-2-(prop-2-ynyliminomethyl)phenolate
SMILESC#CC/N=C/c1cc([N+](=O)[O-])ccc1[O-]
InChIInChI=1S/C10H8N2O3/c1-2-5-11-7-8-6-9(12(14)15)3-4-10(8)13/h1,3-4,6-7,13H,5H2/p-1/b11-7+
InChIKeyUQTMJFNIIVFEQE-YRNVUSSQSA-M
MW203.18 g/mol
LogP0.72
Rot. Bonds3

About 4-nitro-2-(prop-2-ynyliminomethyl)phenolate

4-nitro-2-(prop-2-ynyliminomethyl)phenolate (PubChem CID 7608898) has the molecular formula C10H7N2O3- and a molecular weight of 203.18 g/mol. Its IUPAC name is 4-nitro-2-(prop-2-ynyliminomethyl)phenolate.

Molecular Properties

Compound Name4-nitro-2-(prop-2-ynyliminomethyl)phenolate
PubChem CID7608898
Molecular FormulaC10H7N2O3-
Molecular Weight203.18 g/mol
Exact Mass203.05
IUPAC Name4-nitro-2-(prop-2-ynyliminomethyl)phenolate
SMILESC#CC/N=C/c1cc([N+](=O)[O-])ccc1[O-]
InChIInChI=1S/C10H8N2O3/c1-2-5-11-7-8-6-9(12(14)15)3-4-10(8)13/h1,3-4,6-7,13H,5H2/p-1/b11-7+
InChIKeyUQTMJFNIIVFEQE-YRNVUSSQSA-M
XLogP0.72
TPSA78.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.18
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_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
2-(benzyliminomethyl)-4-nitrophenolate
CID 2185214
2-[(2-chlorophenyl)methyliminomethyl]-4-nitrophenolate
CID 7606291
4-nitro-2-[[4-[4-[(5-nitro-2-oxidophenyl)methylideneamino]phenyl]sulfonylphenyl]iminomethyl]phenolate
CID 7035544
chlorocopper(1+);2-[2-(2-hydroxyethylamino)ethyliminomethyl]-4-nitrophenolate
CID 46838697
bis(2-[2-(diethylazaniumyl)ethyliminomethyl]-4-nitrophenolate);nickel(2+);diisothiocyanate;dihydrate
CID 139069295
2-[2-(4-chlorophenyl)sulfanylethyliminomethyl]-4-nitrophenolate
CID 7666580
4-[(5-nitro-2-oxidophenyl)methylideneamino]benzoate
CID 6940189
2-[[(2S)-1-hydroxybutan-2-yl]iminomethyl]-4-nitrophenolate
CID 7300824
2-[[(2R)-2-(diethylazaniumyl)-2-phenylethyl]iminomethyl]-4-nitrophenolate
CID 7610967
tetrakis(iron(3+));hexakis(4-nitro-2-[[(1S)-2-oxido-1-phenylethyl]iminomethyl]phenolate)
CID 139185610
2-[3-(N-ethylanilino)propyliminomethyl]-4-nitrophenolate
CID 7505762

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-(prop-2-ynyliminomethyl)phenolate?
The IUPAC name of 4-nitro-2-(prop-2-ynyliminomethyl)phenolate (CID 7608898) is 4-nitro-2-(prop-2-ynyliminomethyl)phenolate.
What is the SMILES notation for 4-nitro-2-(prop-2-ynyliminomethyl)phenolate?
The canonical SMILES for 4-nitro-2-(prop-2-ynyliminomethyl)phenolate is C#CC/N=C/c1cc([N+](=O)[O-])ccc1[O-].
What is the InChIKey of 4-nitro-2-(prop-2-ynyliminomethyl)phenolate?
The InChIKey is UQTMJFNIIVFEQE-YRNVUSSQSA-M. The full InChI is InChI=1S/C10H8N2O3/c1-2-5-11-7-8-6-9(12(14)15)3-4-10(8)13/h1,3-4,6-7,13H,5H2/p-1/b11-7+.
What are the key properties of 4-nitro-2-(prop-2-ynyliminomethyl)phenolate?
4-nitro-2-(prop-2-ynyliminomethyl)phenolate has a molecular weight of 203.18 g/mol, XLogP of 0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-(prop-2-ynyliminomethyl)phenolate is sourced from PubChem (CID 7608898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).