2-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]indene-1,3-dione

C15H17NO3 — CID 7037644

IUPAC2-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]indene-1,3-dione
SMILESCOCCC/N=C(\C)C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H17NO3/c1-10(16-8-5-9-19-2)13-14(17)11-6-3-4-7-12(11)15(13)18/h3-4,6-7,13H,5,8-9H2,1-2H3/b16-10+
InChIKeyRYVXZQIOTAIHIF-MHWRWJLKSA-N
MW259.30 g/mol
LogP2.18
Rot. Bonds5

About 2-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]indene-1,3-dione

2-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]indene-1,3-dione (PubChem CID 7037644) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is 2-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]indene-1,3-dione.

Molecular Properties

Compound Name2-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]indene-1,3-dione
PubChem CID7037644
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Name2-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]indene-1,3-dione
SMILESCOCCC/N=C(\C)C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H17NO3/c1-10(16-8-5-9-19-2)13-14(17)11-6-3-4-7-12(11)15(13)18/h3-4,6-7,13H,5,8-9H2,1-2H3/b16-10+
InChIKeyRYVXZQIOTAIHIF-MHWRWJLKSA-N
XLogP2.18
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]indene-1,3-dione?
The IUPAC name of 2-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]indene-1,3-dione (CID 7037644) is 2-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]indene-1,3-dione.
What is the SMILES notation for 2-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]indene-1,3-dione?
The canonical SMILES for 2-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]indene-1,3-dione is COCCC/N=C(\C)C1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]indene-1,3-dione?
The InChIKey is RYVXZQIOTAIHIF-MHWRWJLKSA-N. The full InChI is InChI=1S/C15H17NO3/c1-10(16-8-5-9-19-2)13-14(17)11-6-3-4-7-12(11)15(13)18/h3-4,6-7,13H,5,8-9H2,1-2H3/b16-10+.
What are the key properties of 2-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]indene-1,3-dione?
2-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]indene-1,3-dione has a molecular weight of 259.30 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]indene-1,3-dione is sourced from PubChem (CID 7037644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).