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

C13H15N5O3 — CID 135519856

IUPAC(3E)-3-(4-methylpiperazin-1-yl)imino-5-nitro-1H-indol-2-one
SMILESCN1CCN(/N=C2/C(=O)Nc3ccc([N+](=O)[O-])cc32)CC1
InChIInChI=1S/C13H15N5O3/c1-16-4-6-17(7-5-16)15-12-10-8-9(18(20)21)2-3-11(10)14-13(12)19/h2-3,8H,4-7H2,1H3,(H,14,15,19)
InChIKeyOKGUNDQFLCERDN-UHFFFAOYSA-N
MW289.29 g/mol
LogP0.50
Rot. Bonds2

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

(3E)-3-(4-methylpiperazin-1-yl)imino-5-nitro-1H-indol-2-one (PubChem CID 135519856) has the molecular formula C13H15N5O3 and a molecular weight of 289.29 g/mol. Its IUPAC name is (3E)-3-(4-methylpiperazin-1-yl)imino-5-nitro-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-(4-methylpiperazin-1-yl)imino-5-nitro-1H-indol-2-one
PubChem CID135519856
Molecular FormulaC13H15N5O3
Molecular Weight289.29 g/mol
Exact Mass289.12
IUPAC Name(3E)-3-(4-methylpiperazin-1-yl)imino-5-nitro-1H-indol-2-one
SMILESCN1CCN(/N=C2/C(=O)Nc3ccc([N+](=O)[O-])cc32)CC1
InChIInChI=1S/C13H15N5O3/c1-16-4-6-17(7-5-16)15-12-10-8-9(18(20)21)2-3-11(10)14-13(12)19/h2-3,8H,4-7H2,1H3,(H,14,15,19)
InChIKeyOKGUNDQFLCERDN-UHFFFAOYSA-N
XLogP0.50
TPSA91.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 50.50
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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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(4-methylpiperazin-1-yl)imino-5-nitro-1H-indol-2-one?
The IUPAC name of (3E)-3-(4-methylpiperazin-1-yl)imino-5-nitro-1H-indol-2-one (CID 135519856) is (3E)-3-(4-methylpiperazin-1-yl)imino-5-nitro-1H-indol-2-one.
What is the SMILES notation for (3E)-3-(4-methylpiperazin-1-yl)imino-5-nitro-1H-indol-2-one?
The canonical SMILES for (3E)-3-(4-methylpiperazin-1-yl)imino-5-nitro-1H-indol-2-one is CN1CCN(/N=C2/C(=O)Nc3ccc([N+](=O)[O-])cc32)CC1.
What is the InChIKey of (3E)-3-(4-methylpiperazin-1-yl)imino-5-nitro-1H-indol-2-one?
The InChIKey is OKGUNDQFLCERDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-16-4-6-17(7-5-16)15-12-10-8-9(18(20)21)2-3-11(10)14-13(12)19/h2-3,8H,4-7H2,1H3,(H,14,15,19).
What are the key properties of (3E)-3-(4-methylpiperazin-1-yl)imino-5-nitro-1H-indol-2-one?
(3E)-3-(4-methylpiperazin-1-yl)imino-5-nitro-1H-indol-2-one has a molecular weight of 289.29 g/mol, XLogP of 0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(4-methylpiperazin-1-yl)imino-5-nitro-1H-indol-2-one is sourced from PubChem (CID 135519856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).