2-methanimidoyl-4-nitrophenolate

C7H5N2O3- — CID 6993247

IUPAC2-methanimidoyl-4-nitrophenolate
SMILES[H]/N=C/c1cc([N+](=O)[O-])ccc1[O-]
InChIInChI=1S/C7H6N2O3/c8-4-5-3-6(9(11)12)1-2-7(5)10/h1-4,8,10H/p-1/b8-4+
InChIKeyCGKNJXXTDZMIEL-XBXARRHUSA-M
MW165.13 g/mol
LogP0.67
Rot. Bonds2

About 2-methanimidoyl-4-nitrophenolate

2-methanimidoyl-4-nitrophenolate (PubChem CID 6993247) has the molecular formula C7H5N2O3- and a molecular weight of 165.13 g/mol. Its IUPAC name is 2-methanimidoyl-4-nitrophenolate.

Molecular Properties

Compound Name2-methanimidoyl-4-nitrophenolate
PubChem CID6993247
Molecular FormulaC7H5N2O3-
Molecular Weight165.13 g/mol
Exact Mass165.03
IUPAC Name2-methanimidoyl-4-nitrophenolate
SMILES[H]/N=C/c1cc([N+](=O)[O-])ccc1[O-]
InChIInChI=1S/C7H6N2O3/c8-4-5-3-6(9(11)12)1-2-7(5)10/h1-4,8,10H/p-1/b8-4+
InChIKeyCGKNJXXTDZMIEL-XBXARRHUSA-M
XLogP0.67
TPSA90.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.13
LogP ≤ 50.67
H-Bond Donors ≤ 51
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'}

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Related Compounds

ethane;2-methanimidoyl-4-nitroaniline
CID 168895735
3-methanimidoyl-5-nitropyridin-2-amine
CID 143860355
manganese(3+);4-nitro-2-[2-[(5-nitro-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate
CID 6712093
ethane;methane;2-methanimidoyl-5-nitro-N-propan-2-ylaniline;2-methylpropane
CID 177244168
4-nitro-2-[[4-[4-[(5-nitro-2-oxidophenyl)methylideneamino]phenyl]sulfonylphenyl]iminomethyl]phenolate
CID 7035544
2-methanimidoyl-4-nitrophenol;N-methylbenzamide
CID 135641206
4-nitro-2-(prop-2-ynyliminomethyl)phenolate
CID 7608898
2-cyano-4-nitrophenolate
CID 15373227
(2-nitrophenyl)methanimine
CID 19760322
2-methoxy-4-nitrobenzaldehyde
CID 2759599
2-(benzyliminomethyl)-4-nitrophenolate
CID 2185214
2-(3-aminoprop-1-enyl)-4-nitroaniline
CID 169463865

Frequently Asked Questions

What is the IUPAC name of 2-methanimidoyl-4-nitrophenolate?
The IUPAC name of 2-methanimidoyl-4-nitrophenolate (CID 6993247) is 2-methanimidoyl-4-nitrophenolate.
What is the SMILES notation for 2-methanimidoyl-4-nitrophenolate?
The canonical SMILES for 2-methanimidoyl-4-nitrophenolate is [H]/N=C/c1cc([N+](=O)[O-])ccc1[O-].
What is the InChIKey of 2-methanimidoyl-4-nitrophenolate?
The InChIKey is CGKNJXXTDZMIEL-XBXARRHUSA-M. The full InChI is InChI=1S/C7H6N2O3/c8-4-5-3-6(9(11)12)1-2-7(5)10/h1-4,8,10H/p-1/b8-4+.
What are the key properties of 2-methanimidoyl-4-nitrophenolate?
2-methanimidoyl-4-nitrophenolate has a molecular weight of 165.13 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methanimidoyl-4-nitrophenolate is sourced from PubChem (CID 6993247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).