[(2-oxo-1H-indol-3-ylidene)amino] 3-nitrobenzoate

C15H9N3O5 — CID 136691655

IUPAC[(2-oxo-1H-indol-3-ylidene)amino] 3-nitrobenzoate
SMILESO=C1Nc2ccccc2C1=NOC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H9N3O5/c19-14-13(11-6-1-2-7-12(11)16-14)17-23-15(20)9-4-3-5-10(8-9)18(21)22/h1-8H,(H,16,17,19)
InChIKeyNZAFDWZSCRZZOZ-UHFFFAOYSA-N
MW311.25 g/mol
LogP2.11
Rot. Bonds3

About [(2-oxo-1H-indol-3-ylidene)amino] 3-nitrobenzoate

[(2-oxo-1H-indol-3-ylidene)amino] 3-nitrobenzoate (PubChem CID 136691655) has the molecular formula C15H9N3O5 and a molecular weight of 311.25 g/mol. Its IUPAC name is [(2-oxo-1H-indol-3-ylidene)amino] 3-nitrobenzoate.

Molecular Properties

Compound Name[(2-oxo-1H-indol-3-ylidene)amino] 3-nitrobenzoate
PubChem CID136691655
Molecular FormulaC15H9N3O5
Molecular Weight311.25 g/mol
Exact Mass311.05
IUPAC Name[(2-oxo-1H-indol-3-ylidene)amino] 3-nitrobenzoate
SMILESO=C1Nc2ccccc2C1=NOC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H9N3O5/c19-14-13(11-6-1-2-7-12(11)16-14)17-23-15(20)9-4-3-5-10(8-9)18(21)22/h1-8H,(H,16,17,19)
InChIKeyNZAFDWZSCRZZOZ-UHFFFAOYSA-N
XLogP2.11
TPSA110.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 52.11
H-Bond Donors ≤ 51
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': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-(3-nitrophenyl)-2-oxoethylidene]-1H-indol-2-one
CID 948057
(3Z)-3-[(E)-[(3-nitrophenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazinylidene]-1H-indol-2-one
CID 135820583
[(Z)-(2-oxo-1H-indol-3-ylidene)amino] acetate
CID 136661922
[[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]amino] 3-nitrobenzoate
CID 5244985
3-(2-hydroxy-5-nitrophenyl)imino-1H-indol-2-one
CID 135416717
[2-[2-(3-nitrobenzoyl)oxyphenyl]phenyl] 3-nitrobenzoate
CID 3090025
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
[(E)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate
CID 5455714
[(Z)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate
CID 5396563
3-(2-methyl-4-nitrophenyl)imino-1H-indol-2-one
CID 135519848
(2-nitrophenyl) 3-nitrobenzoate
CID 3339758
ethane;methyl 3-nitrobenzoate
CID 166455377

Frequently Asked Questions

What is the IUPAC name of [(2-oxo-1H-indol-3-ylidene)amino] 3-nitrobenzoate?
The IUPAC name of [(2-oxo-1H-indol-3-ylidene)amino] 3-nitrobenzoate (CID 136691655) is [(2-oxo-1H-indol-3-ylidene)amino] 3-nitrobenzoate.
What is the SMILES notation for [(2-oxo-1H-indol-3-ylidene)amino] 3-nitrobenzoate?
The canonical SMILES for [(2-oxo-1H-indol-3-ylidene)amino] 3-nitrobenzoate is O=C1Nc2ccccc2C1=NOC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [(2-oxo-1H-indol-3-ylidene)amino] 3-nitrobenzoate?
The InChIKey is NZAFDWZSCRZZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N3O5/c19-14-13(11-6-1-2-7-12(11)16-14)17-23-15(20)9-4-3-5-10(8-9)18(21)22/h1-8H,(H,16,17,19).
What are the key properties of [(2-oxo-1H-indol-3-ylidene)amino] 3-nitrobenzoate?
[(2-oxo-1H-indol-3-ylidene)amino] 3-nitrobenzoate has a molecular weight of 311.25 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-oxo-1H-indol-3-ylidene)amino] 3-nitrobenzoate is sourced from PubChem (CID 136691655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).