3-hydroxy-2-[(E)-C-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]carbonimidoyl]inden-1-one

C18H13N3O4 — CID 135848989

IUPAC3-hydroxy-2-[(E)-C-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]carbonimidoyl]inden-1-one
SMILESC/C(=N\N=C/c1cccc([N+](=O)[O-])c1)C1=C(O)c2ccccc2C1=O
InChIInChI=1S/C18H13N3O4/c1-11(16-17(22)14-7-2-3-8-15(14)18(16)23)20-19-10-12-5-4-6-13(9-12)21(24)25/h2-10,22H,1H3/b19-10-,20-11+
InChIKeyIYRMHXNVTUOAPE-DIEJBQTFSA-N
MW335.32 g/mol
LogP3.56
Rot. Bonds4

About 3-hydroxy-2-[(E)-C-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]carbonimidoyl]inden-1-one

3-hydroxy-2-[(E)-C-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]carbonimidoyl]inden-1-one (PubChem CID 135848989) has the molecular formula C18H13N3O4 and a molecular weight of 335.32 g/mol. Its IUPAC name is 3-hydroxy-2-[(E)-C-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]carbonimidoyl]inden-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[(E)-C-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]carbonimidoyl]inden-1-one
PubChem CID135848989
Molecular FormulaC18H13N3O4
Molecular Weight335.32 g/mol
Exact Mass335.09
IUPAC Name3-hydroxy-2-[(E)-C-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]carbonimidoyl]inden-1-one
SMILESC/C(=N\N=C/c1cccc([N+](=O)[O-])c1)C1=C(O)c2ccccc2C1=O
InChIInChI=1S/C18H13N3O4/c1-11(16-17(22)14-7-2-3-8-15(14)18(16)23)20-19-10-12-5-4-6-13(9-12)21(24)25/h2-10,22H,1H3/b19-10-,20-11+
InChIKeyIYRMHXNVTUOAPE-DIEJBQTFSA-N
XLogP3.56
TPSA105.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}, {'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

N-[(3-nitrophenyl)methylideneamino]propan-2-imine
CID 778583
3-hydroxy-2-[(E)-C-methyl-N-(4-nitroanilino)carbonimidoyl]inden-1-one
CID 135675030
N-[(3-nitrophenyl)methylidene]benzenesulfonamide
CID 85437032
1-hydroxy-2-[(3-nitrophenyl)methylideneamino]guanidine
CID 3664768
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
2-[(3-nitrophenyl)methylideneamino]propanoic acid
CID 122707222
2-[N-(2-hydroxy-5-nitrophenyl)-C-methylcarbonimidoyl]-3-oxoinden-1-olate
CID 135622865
1-hydroxy-N-(4-nitrophenyl)-3-oxoindene-2-carboxamide
CID 54689424
4-methoxy-2-[(E)-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]methyl]phenol
CID 135618942
4-methoxy-2-[(E)-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]methyl]phenol
CID 135578609
N-[(3-nitrophenyl)methylidene]-4-(trifluoromethyl)benzenecarbohydrazonoyl chloride
CID 173008077
2-[N-(3-acetylphenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one
CID 135470599

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(E)-C-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]carbonimidoyl]inden-1-one?
The IUPAC name of 3-hydroxy-2-[(E)-C-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]carbonimidoyl]inden-1-one (CID 135848989) is 3-hydroxy-2-[(E)-C-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]carbonimidoyl]inden-1-one.
What is the SMILES notation for 3-hydroxy-2-[(E)-C-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]carbonimidoyl]inden-1-one?
The canonical SMILES for 3-hydroxy-2-[(E)-C-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]carbonimidoyl]inden-1-one is C/C(=N\N=C/c1cccc([N+](=O)[O-])c1)C1=C(O)c2ccccc2C1=O.
What is the InChIKey of 3-hydroxy-2-[(E)-C-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]carbonimidoyl]inden-1-one?
The InChIKey is IYRMHXNVTUOAPE-DIEJBQTFSA-N. The full InChI is InChI=1S/C18H13N3O4/c1-11(16-17(22)14-7-2-3-8-15(14)18(16)23)20-19-10-12-5-4-6-13(9-12)21(24)25/h2-10,22H,1H3/b19-10-,20-11+.
What are the key properties of 3-hydroxy-2-[(E)-C-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]carbonimidoyl]inden-1-one?
3-hydroxy-2-[(E)-C-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]carbonimidoyl]inden-1-one has a molecular weight of 335.32 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(E)-C-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]carbonimidoyl]inden-1-one is sourced from PubChem (CID 135848989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).