4-[(5-nitro-2-oxidophenyl)methylideneamino]benzoate

C14H8N2O5-2 — CID 6940189

IUPAC4-[(5-nitro-2-oxidophenyl)methylideneamino]benzoate
SMILESO=C([O-])c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2[O-])cc1
InChIInChI=1S/C14H10N2O5/c17-13-6-5-12(16(20)21)7-10(13)8-15-11-3-1-9(2-4-11)14(18)19/h1-8,17H,(H,18,19)/p-2/b15-8+
InChIKeyPCLXYUVGDHCRSF-OVCLIPMQSA-L
MW284.23 g/mol
LogP0.78
Rot. Bonds4

About 4-[(5-nitro-2-oxidophenyl)methylideneamino]benzoate

4-[(5-nitro-2-oxidophenyl)methylideneamino]benzoate (PubChem CID 6940189) has the molecular formula C14H8N2O5-2 and a molecular weight of 284.23 g/mol. Its IUPAC name is 4-[(5-nitro-2-oxidophenyl)methylideneamino]benzoate.

Molecular Properties

Compound Name4-[(5-nitro-2-oxidophenyl)methylideneamino]benzoate
PubChem CID6940189
Molecular FormulaC14H8N2O5-2
Molecular Weight284.23 g/mol
Exact Mass284.04
IUPAC Name4-[(5-nitro-2-oxidophenyl)methylideneamino]benzoate
SMILESO=C([O-])c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2[O-])cc1
InChIInChI=1S/C14H10N2O5/c17-13-6-5-12(16(20)21)7-10(13)8-15-11-3-1-9(2-4-11)14(18)19/h1-8,17H,(H,18,19)/p-2/b15-8+
InChIKeyPCLXYUVGDHCRSF-OVCLIPMQSA-L
XLogP0.78
TPSA118.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.23
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-nitro-2-[[4-[4-[(5-nitro-2-oxidophenyl)methylideneamino]phenyl]sulfonylphenyl]iminomethyl]phenolate
CID 7035544
4-nitro-2-[(4-piperidin-1-ylphenyl)iminomethyl]phenolate
CID 7568863
2-[(4-bromo-3-chlorophenyl)iminomethyl]-4-nitrophenolate
CID 2185227
4-nitro-2-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]iminomethyl]phenolate
CID 7666863
2-[(3-chlorophenyl)iminomethyl]-4-nitrophenolate
CID 7605518
manganese(3+);4-nitro-2-[2-[(5-nitro-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate
CID 6712093
2-[(4-methyl-3-sulfamoylphenyl)iminomethyl]-4-nitrophenolate
CID 7637601
1-(2-chloro-5-nitrophenyl)-N-[4-[4-[(2-chloro-5-nitrophenyl)methylideneamino]phenyl]phenyl]methanimine
CID 3109084
1-(2-chloro-5-nitrophenyl)-N-(4-chlorophenyl)methanimine
CID 792217
2-bromo-4-nitro-6-[(4-nitrophenyl)iminomethyl]phenol
CID 137076581
4-nitrobenzoate;vanadium
CID 172712620
propyl 4-[(2-chloro-5-nitrophenyl)methylideneamino]benzoate
CID 4504807

Frequently Asked Questions

What is the IUPAC name of 4-[(5-nitro-2-oxidophenyl)methylideneamino]benzoate?
The IUPAC name of 4-[(5-nitro-2-oxidophenyl)methylideneamino]benzoate (CID 6940189) is 4-[(5-nitro-2-oxidophenyl)methylideneamino]benzoate.
What is the SMILES notation for 4-[(5-nitro-2-oxidophenyl)methylideneamino]benzoate?
The canonical SMILES for 4-[(5-nitro-2-oxidophenyl)methylideneamino]benzoate is O=C([O-])c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2[O-])cc1.
What is the InChIKey of 4-[(5-nitro-2-oxidophenyl)methylideneamino]benzoate?
The InChIKey is PCLXYUVGDHCRSF-OVCLIPMQSA-L. The full InChI is InChI=1S/C14H10N2O5/c17-13-6-5-12(16(20)21)7-10(13)8-15-11-3-1-9(2-4-11)14(18)19/h1-8,17H,(H,18,19)/p-2/b15-8+.
What are the key properties of 4-[(5-nitro-2-oxidophenyl)methylideneamino]benzoate?
4-[(5-nitro-2-oxidophenyl)methylideneamino]benzoate has a molecular weight of 284.23 g/mol, XLogP of 0.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-nitro-2-oxidophenyl)methylideneamino]benzoate is sourced from PubChem (CID 6940189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).