3-hydroxy-2-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]inden-1-one

C14H15NO3 — CID 135411342

IUPAC3-hydroxy-2-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]inden-1-one
SMILESC/C(=N\CCCO)C1=C(O)c2ccccc2C1=O
InChIInChI=1S/C14H15NO3/c1-9(15-7-4-8-16)12-13(17)10-5-2-3-6-11(10)14(12)18/h2-3,5-6,16-17H,4,7-8H2,1H3/b15-9+
InChIKeyPGFGLKBUHSWTDR-OQLLNIDSSA-N
MW245.28 g/mol
LogP2.00
Rot. Bonds4

About 3-hydroxy-2-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]inden-1-one

3-hydroxy-2-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]inden-1-one (PubChem CID 135411342) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-hydroxy-2-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]inden-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]inden-1-one
PubChem CID135411342
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name3-hydroxy-2-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]inden-1-one
SMILESC/C(=N\CCCO)C1=C(O)c2ccccc2C1=O
InChIInChI=1S/C14H15NO3/c1-9(15-7-4-8-16)12-13(17)10-5-2-3-6-11(10)14(12)18/h2-3,5-6,16-17H,4,7-8H2,1H3/b15-9+
InChIKeyPGFGLKBUHSWTDR-OQLLNIDSSA-N
XLogP2.00
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]inden-1-one?
The IUPAC name of 3-hydroxy-2-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]inden-1-one (CID 135411342) is 3-hydroxy-2-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]inden-1-one.
What is the SMILES notation for 3-hydroxy-2-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]inden-1-one?
The canonical SMILES for 3-hydroxy-2-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]inden-1-one is C/C(=N\CCCO)C1=C(O)c2ccccc2C1=O.
What is the InChIKey of 3-hydroxy-2-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]inden-1-one?
The InChIKey is PGFGLKBUHSWTDR-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H15NO3/c1-9(15-7-4-8-16)12-13(17)10-5-2-3-6-11(10)14(12)18/h2-3,5-6,16-17H,4,7-8H2,1H3/b15-9+.
What are the key properties of 3-hydroxy-2-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]inden-1-one?
3-hydroxy-2-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]inden-1-one has a molecular weight of 245.28 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]inden-1-one is sourced from PubChem (CID 135411342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).