2-(5-nitro-2-oxo-1H-indol-3-ylidene)propanedinitrile

C11H4N4O3 — CID 3374314

IUPAC2-(5-nitro-2-oxo-1H-indol-3-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1C(=O)Nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C11H4N4O3/c12-4-6(5-13)10-8-3-7(15(17)18)1-2-9(8)14-11(10)16/h1-3H,(H,14,16)
InChIKeyZMYPWDDPVIUWHA-UHFFFAOYSA-N
MW240.18 g/mol
LogP1.35
Rot. Bonds1

About 2-(5-nitro-2-oxo-1H-indol-3-ylidene)propanedinitrile

2-(5-nitro-2-oxo-1H-indol-3-ylidene)propanedinitrile (PubChem CID 3374314) has the molecular formula C11H4N4O3 and a molecular weight of 240.18 g/mol. Its IUPAC name is 2-(5-nitro-2-oxo-1H-indol-3-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(5-nitro-2-oxo-1H-indol-3-ylidene)propanedinitrile
PubChem CID3374314
Molecular FormulaC11H4N4O3
Molecular Weight240.18 g/mol
Exact Mass240.03
IUPAC Name2-(5-nitro-2-oxo-1H-indol-3-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1C(=O)Nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C11H4N4O3/c12-4-6(5-13)10-8-3-7(15(17)18)1-2-9(8)14-11(10)16/h1-3H,(H,14,16)
InChIKeyZMYPWDDPVIUWHA-UHFFFAOYSA-N
XLogP1.35
TPSA119.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.18
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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

2-cyano-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetic acid
CID 85365721
methane;5-nitro-1H-indole-2,3-dione
CID 174942814
(2Z)-2-(4-methyl-1,3-thiazol-2-yl)-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetonitrile
CID 135678997
(2Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetonitrile
CID 135576469
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetonitrile
CID 3335892
3-[chloro-(4-nitrophenyl)methylidene]-2-oxo-1H-indole-5-carboxylic acid
CID 135318021
3-nitro-5,12-dihydrobenzo[c][1,6]benzodiazocine-6,11-dione
CID 3128964
3-[(2,6-dichlorophenyl)methylidene]-5-nitro-1H-indol-2-one
CID 75299377
3-methyl-7-nitro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 4860868
(3E)-5-nitro-3-(thiophen-2-ylmethylidene)-1H-indol-2-one
CID 22394616
(3Z)-3-[(4-chlorophenyl)methylidene]-5-nitro-1H-indol-2-one
CID 134104720
(3Z)-5-nitro-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
CID 10658651

Frequently Asked Questions

What is the IUPAC name of 2-(5-nitro-2-oxo-1H-indol-3-ylidene)propanedinitrile?
The IUPAC name of 2-(5-nitro-2-oxo-1H-indol-3-ylidene)propanedinitrile (CID 3374314) is 2-(5-nitro-2-oxo-1H-indol-3-ylidene)propanedinitrile.
What is the SMILES notation for 2-(5-nitro-2-oxo-1H-indol-3-ylidene)propanedinitrile?
The canonical SMILES for 2-(5-nitro-2-oxo-1H-indol-3-ylidene)propanedinitrile is N#CC(C#N)=C1C(=O)Nc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 2-(5-nitro-2-oxo-1H-indol-3-ylidene)propanedinitrile?
The InChIKey is ZMYPWDDPVIUWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4N4O3/c12-4-6(5-13)10-8-3-7(15(17)18)1-2-9(8)14-11(10)16/h1-3H,(H,14,16).
What are the key properties of 2-(5-nitro-2-oxo-1H-indol-3-ylidene)propanedinitrile?
2-(5-nitro-2-oxo-1H-indol-3-ylidene)propanedinitrile has a molecular weight of 240.18 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-nitro-2-oxo-1H-indol-3-ylidene)propanedinitrile is sourced from PubChem (CID 3374314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).