4-(2,3-dihydroindol-1-yl)-5-nitro-1H-pyrimidin-6-one

C12H10N4O3 — CID 135719368

IUPAC4-(2,3-dihydroindol-1-yl)-5-nitro-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCc3ccccc32)c1[N+](=O)[O-]
InChIInChI=1S/C12H10N4O3/c17-12-10(16(18)19)11(13-7-14-12)15-6-5-8-3-1-2-4-9(8)15/h1-4,7H,5-6H2,(H,13,14,17)
InChIKeyXDAWCRMOGLWEJV-UHFFFAOYSA-N
MW258.24 g/mol
LogP1.37
Rot. Bonds2

About 4-(2,3-dihydroindol-1-yl)-5-nitro-1H-pyrimidin-6-one

4-(2,3-dihydroindol-1-yl)-5-nitro-1H-pyrimidin-6-one (PubChem CID 135719368) has the molecular formula C12H10N4O3 and a molecular weight of 258.24 g/mol. Its IUPAC name is 4-(2,3-dihydroindol-1-yl)-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2,3-dihydroindol-1-yl)-5-nitro-1H-pyrimidin-6-one
PubChem CID135719368
Molecular FormulaC12H10N4O3
Molecular Weight258.24 g/mol
Exact Mass258.08
IUPAC Name4-(2,3-dihydroindol-1-yl)-5-nitro-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCc3ccccc32)c1[N+](=O)[O-]
InChIInChI=1S/C12H10N4O3/c17-12-10(16(18)19)11(13-7-14-12)15-6-5-8-3-1-2-4-9(8)15/h1-4,7H,5-6H2,(H,13,14,17)
InChIKeyXDAWCRMOGLWEJV-UHFFFAOYSA-N
XLogP1.37
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(2,3-dihydroindol-1-yl)-5-nitro-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroindol-1-yl)-5-nitro-1H-pyrimidin-6-one?
The IUPAC name of 4-(2,3-dihydroindol-1-yl)-5-nitro-1H-pyrimidin-6-one (CID 135719368) is 4-(2,3-dihydroindol-1-yl)-5-nitro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2,3-dihydroindol-1-yl)-5-nitro-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2,3-dihydroindol-1-yl)-5-nitro-1H-pyrimidin-6-one is O=c1[nH]cnc(N2CCc3ccccc32)c1[N+](=O)[O-].
What is the InChIKey of 4-(2,3-dihydroindol-1-yl)-5-nitro-1H-pyrimidin-6-one?
The InChIKey is XDAWCRMOGLWEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O3/c17-12-10(16(18)19)11(13-7-14-12)15-6-5-8-3-1-2-4-9(8)15/h1-4,7H,5-6H2,(H,13,14,17).
What are the key properties of 4-(2,3-dihydroindol-1-yl)-5-nitro-1H-pyrimidin-6-one?
4-(2,3-dihydroindol-1-yl)-5-nitro-1H-pyrimidin-6-one has a molecular weight of 258.24 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydroindol-1-yl)-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 135719368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).