3-(4-benzylpiperazin-1-yl)imino-5-nitro-1H-indol-2-one

C19H19N5O3 — CID 135412395

IUPAC3-(4-benzylpiperazin-1-yl)imino-5-nitro-1H-indol-2-one
SMILESO=C1Nc2ccc([N+](=O)[O-])cc2C1=NN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H19N5O3/c25-19-18(16-12-15(24(26)27)6-7-17(16)20-19)21-23-10-8-22(9-11-23)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,20,21,25)
InChIKeyOYGMDWOHIXABFT-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.07
Rot. Bonds4

About 3-(4-benzylpiperazin-1-yl)imino-5-nitro-1H-indol-2-one

3-(4-benzylpiperazin-1-yl)imino-5-nitro-1H-indol-2-one (PubChem CID 135412395) has the molecular formula C19H19N5O3 and a molecular weight of 365.39 g/mol. Its IUPAC name is 3-(4-benzylpiperazin-1-yl)imino-5-nitro-1H-indol-2-one.

Molecular Properties

Compound Name3-(4-benzylpiperazin-1-yl)imino-5-nitro-1H-indol-2-one
PubChem CID135412395
Molecular FormulaC19H19N5O3
Molecular Weight365.39 g/mol
Exact Mass365.15
IUPAC Name3-(4-benzylpiperazin-1-yl)imino-5-nitro-1H-indol-2-one
SMILESO=C1Nc2ccc([N+](=O)[O-])cc2C1=NN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H19N5O3/c25-19-18(16-12-15(24(26)27)6-7-17(16)20-19)21-23-10-8-22(9-11-23)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,20,21,25)
InChIKeyOYGMDWOHIXABFT-UHFFFAOYSA-N
XLogP2.07
TPSA91.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.07
H-Bond Donors ≤ 51
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

(3E)-3-(4-benzylpiperazin-1-yl)imino-1H-indol-2-one
CID 135505311
3-[benzyl(phenyl)hydrazinylidene]-5-nitro-1H-indol-2-one
CID 135420626
3-[3-(hydroxymethyl)phenyl]imino-5-nitro-1H-indol-2-one
CID 135472416
(E)-N-(4-benzylpiperazin-1-yl)-1-(2-chloro-5-nitrophenyl)methanimine
CID 6879178
N-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)methanimine
CID 781474
3-indazol-1-ylimino-5-nitro-1H-indol-2-one;hydrochloride
CID 154774436
1-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 874059
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
2-[(1-benzylpiperidin-4-yl)methyl]-5-nitroisoindole-1,3-dione
CID 10385042
methane;5-nitro-1H-indole-2,3-dione
CID 174942814
1-[(3-nitrophenyl)methyl]-4-phenylpiperazine
CID 765516
5-benzyl-8-bromo-3-nitro-11H-benzo[b][1,4]benzodiazepin-6-one
CID 155338349

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazin-1-yl)imino-5-nitro-1H-indol-2-one?
The IUPAC name of 3-(4-benzylpiperazin-1-yl)imino-5-nitro-1H-indol-2-one (CID 135412395) is 3-(4-benzylpiperazin-1-yl)imino-5-nitro-1H-indol-2-one.
What is the SMILES notation for 3-(4-benzylpiperazin-1-yl)imino-5-nitro-1H-indol-2-one?
The canonical SMILES for 3-(4-benzylpiperazin-1-yl)imino-5-nitro-1H-indol-2-one is O=C1Nc2ccc([N+](=O)[O-])cc2C1=NN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 3-(4-benzylpiperazin-1-yl)imino-5-nitro-1H-indol-2-one?
The InChIKey is OYGMDWOHIXABFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3/c25-19-18(16-12-15(24(26)27)6-7-17(16)20-19)21-23-10-8-22(9-11-23)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,20,21,25).
What are the key properties of 3-(4-benzylpiperazin-1-yl)imino-5-nitro-1H-indol-2-one?
3-(4-benzylpiperazin-1-yl)imino-5-nitro-1H-indol-2-one has a molecular weight of 365.39 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazin-1-yl)imino-5-nitro-1H-indol-2-one is sourced from PubChem (CID 135412395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).