2-[(Z)-[(Z)-(1-benzyl-2-oxoindol-3-ylidene)hydrazinylidene]methyl]-4-nitrophenolate

C22H15N4O4- — CID 7302313

IUPAC2-[(Z)-[(Z)-(1-benzyl-2-oxoindol-3-ylidene)hydrazinylidene]methyl]-4-nitrophenolate
SMILESO=C1/C(=N\N=C/c2cc([N+](=O)[O-])ccc2[O-])c2ccccc2N1Cc1ccccc1
InChIInChI=1S/C22H16N4O4/c27-20-11-10-17(26(29)30)12-16(20)13-23-24-21-18-8-4-5-9-19(18)25(22(21)28)14-15-6-2-1-3-7-15/h1-13,27H,14H2/p-1/b23-13-,24-21-
InChIKeyFKWGZQUDVCVAIE-ZEHVOTKRSA-M
MW399.39 g/mol
LogP3.04
Rot. Bonds5

About 2-[(Z)-[(Z)-(1-benzyl-2-oxoindol-3-ylidene)hydrazinylidene]methyl]-4-nitrophenolate

2-[(Z)-[(Z)-(1-benzyl-2-oxoindol-3-ylidene)hydrazinylidene]methyl]-4-nitrophenolate (PubChem CID 7302313) has the molecular formula C22H15N4O4- and a molecular weight of 399.39 g/mol. Its IUPAC name is 2-[(Z)-[(Z)-(1-benzyl-2-oxoindol-3-ylidene)hydrazinylidene]methyl]-4-nitrophenolate.

Molecular Properties

Compound Name2-[(Z)-[(Z)-(1-benzyl-2-oxoindol-3-ylidene)hydrazinylidene]methyl]-4-nitrophenolate
PubChem CID7302313
Molecular FormulaC22H15N4O4-
Molecular Weight399.39 g/mol
Exact Mass399.11
IUPAC Name2-[(Z)-[(Z)-(1-benzyl-2-oxoindol-3-ylidene)hydrazinylidene]methyl]-4-nitrophenolate
SMILESO=C1/C(=N\N=C/c2cc([N+](=O)[O-])ccc2[O-])c2ccccc2N1Cc1ccccc1
InChIInChI=1S/C22H16N4O4/c27-20-11-10-17(26(29)30)12-16(20)13-23-24-21-18-8-4-5-9-19(18)25(22(21)28)14-15-6-2-1-3-7-15/h1-13,27H,14H2/p-1/b23-13-,24-21-
InChIKeyFKWGZQUDVCVAIE-ZEHVOTKRSA-M
XLogP3.04
TPSA111.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_isatin(189)', '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

4-[(Z)-[(Z)-(1-benzyl-2-oxoindol-3-ylidene)hydrazinylidene]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 8900417
2-(benzyliminomethyl)-4-nitrophenolate
CID 2185214
(3Z)-1-benzyl-3-[(4-nitrophenyl)methylidene]indol-2-one
CID 122182267
1-benzyl-3-[(4-methoxyphenyl)methylidenehydrazinylidene]indol-2-one
CID 5116562
2-nitro-4-[(Z)-[(Z)-(2-oxo-1-prop-2-enylindol-3-ylidene)hydrazinylidene]methyl]phenolate
CID 9215978
(3Z)-1-benzyl-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]indol-2-one
CID 135733167
2-[(Z)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-nitrophenol
CID 135497970
4-nitro-2-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenolate
CID 6955397
4-nitro-2-[[(2R)-4-phenylbutan-2-yl]iminomethyl]phenolate
CID 7606188
(2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)-2-(4-nitrophenyl)acetonitrile
CID 141335021
1-(hydroxymethyl)-3-[(5-nitrofuran-2-yl)methylidenehydrazinylidene]indol-2-one
CID 165340609
N-(4-methylphenyl)-2-[3-[(3-nitrophenyl)methylidenehydrazinylidene]-2-oxoindol-1-yl]acetamide
CID 4563663

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[(Z)-(1-benzyl-2-oxoindol-3-ylidene)hydrazinylidene]methyl]-4-nitrophenolate?
The IUPAC name of 2-[(Z)-[(Z)-(1-benzyl-2-oxoindol-3-ylidene)hydrazinylidene]methyl]-4-nitrophenolate (CID 7302313) is 2-[(Z)-[(Z)-(1-benzyl-2-oxoindol-3-ylidene)hydrazinylidene]methyl]-4-nitrophenolate.
What is the SMILES notation for 2-[(Z)-[(Z)-(1-benzyl-2-oxoindol-3-ylidene)hydrazinylidene]methyl]-4-nitrophenolate?
The canonical SMILES for 2-[(Z)-[(Z)-(1-benzyl-2-oxoindol-3-ylidene)hydrazinylidene]methyl]-4-nitrophenolate is O=C1/C(=N\N=C/c2cc([N+](=O)[O-])ccc2[O-])c2ccccc2N1Cc1ccccc1.
What is the InChIKey of 2-[(Z)-[(Z)-(1-benzyl-2-oxoindol-3-ylidene)hydrazinylidene]methyl]-4-nitrophenolate?
The InChIKey is FKWGZQUDVCVAIE-ZEHVOTKRSA-M. The full InChI is InChI=1S/C22H16N4O4/c27-20-11-10-17(26(29)30)12-16(20)13-23-24-21-18-8-4-5-9-19(18)25(22(21)28)14-15-6-2-1-3-7-15/h1-13,27H,14H2/p-1/b23-13-,24-21-.
What are the key properties of 2-[(Z)-[(Z)-(1-benzyl-2-oxoindol-3-ylidene)hydrazinylidene]methyl]-4-nitrophenolate?
2-[(Z)-[(Z)-(1-benzyl-2-oxoindol-3-ylidene)hydrazinylidene]methyl]-4-nitrophenolate has a molecular weight of 399.39 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[(Z)-(1-benzyl-2-oxoindol-3-ylidene)hydrazinylidene]methyl]-4-nitrophenolate is sourced from PubChem (CID 7302313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).