3-[4-methyl-3-[(5-nitro-2-oxo-1H-indol-3-ylidene)amino]phenyl]imino-5-nitro-1H-indol-2-one

C23H14N6O6 — CID 137225090

IUPAC3-[4-methyl-3-[(5-nitro-2-oxo-1H-indol-3-ylidene)amino]phenyl]imino-5-nitro-1H-indol-2-one
SMILESCc1ccc(/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1/N=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C23H14N6O6/c1-11-2-3-12(24-20-15-9-13(28(32)33)4-6-17(15)26-22(20)30)8-19(11)25-21-16-10-14(29(34)35)5-7-18(16)27-23(21)31/h2-10H,1H3,(H,24,26,30)(H,25,27,31)
InChIKeyQEKQQNUUPAFXDI-UHFFFAOYSA-N
MW470.40 g/mol
LogP3.96
Rot. Bonds4

About 3-[4-methyl-3-[(5-nitro-2-oxo-1H-indol-3-ylidene)amino]phenyl]imino-5-nitro-1H-indol-2-one

3-[4-methyl-3-[(5-nitro-2-oxo-1H-indol-3-ylidene)amino]phenyl]imino-5-nitro-1H-indol-2-one (PubChem CID 137225090) has the molecular formula C23H14N6O6 and a molecular weight of 470.40 g/mol. Its IUPAC name is 3-[4-methyl-3-[(5-nitro-2-oxo-1H-indol-3-ylidene)amino]phenyl]imino-5-nitro-1H-indol-2-one.

Molecular Properties

Compound Name3-[4-methyl-3-[(5-nitro-2-oxo-1H-indol-3-ylidene)amino]phenyl]imino-5-nitro-1H-indol-2-one
PubChem CID137225090
Molecular FormulaC23H14N6O6
Molecular Weight470.40 g/mol
Exact Mass470.10
IUPAC Name3-[4-methyl-3-[(5-nitro-2-oxo-1H-indol-3-ylidene)amino]phenyl]imino-5-nitro-1H-indol-2-one
SMILESCc1ccc(/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1/N=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C23H14N6O6/c1-11-2-3-12(24-20-15-9-13(28(32)33)4-6-17(15)26-22(20)30)8-19(11)25-21-16-10-14(29(34)35)5-7-18(16)27-23(21)31/h2-10H,1H3,(H,24,26,30)(H,25,27,31)
InChIKeyQEKQQNUUPAFXDI-UHFFFAOYSA-N
XLogP3.96
TPSA169.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 3-[4-methyl-3-[(5-nitro-2-oxo-1H-indol-3-ylidene)amino]phenyl]imino-5-nitro-1H-indol-2-one?
The IUPAC name of 3-[4-methyl-3-[(5-nitro-2-oxo-1H-indol-3-ylidene)amino]phenyl]imino-5-nitro-1H-indol-2-one (CID 137225090) is 3-[4-methyl-3-[(5-nitro-2-oxo-1H-indol-3-ylidene)amino]phenyl]imino-5-nitro-1H-indol-2-one.
What is the SMILES notation for 3-[4-methyl-3-[(5-nitro-2-oxo-1H-indol-3-ylidene)amino]phenyl]imino-5-nitro-1H-indol-2-one?
The canonical SMILES for 3-[4-methyl-3-[(5-nitro-2-oxo-1H-indol-3-ylidene)amino]phenyl]imino-5-nitro-1H-indol-2-one is Cc1ccc(/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1/N=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 3-[4-methyl-3-[(5-nitro-2-oxo-1H-indol-3-ylidene)amino]phenyl]imino-5-nitro-1H-indol-2-one?
The InChIKey is QEKQQNUUPAFXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N6O6/c1-11-2-3-12(24-20-15-9-13(28(32)33)4-6-17(15)26-22(20)30)8-19(11)25-21-16-10-14(29(34)35)5-7-18(16)27-23(21)31/h2-10H,1H3,(H,24,26,30)(H,25,27,31).
What are the key properties of 3-[4-methyl-3-[(5-nitro-2-oxo-1H-indol-3-ylidene)amino]phenyl]imino-5-nitro-1H-indol-2-one?
3-[4-methyl-3-[(5-nitro-2-oxo-1H-indol-3-ylidene)amino]phenyl]imino-5-nitro-1H-indol-2-one has a molecular weight of 470.40 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-3-[(5-nitro-2-oxo-1H-indol-3-ylidene)amino]phenyl]imino-5-nitro-1H-indol-2-one is sourced from PubChem (CID 137225090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).