2-imino-4-methyl-1-(1-tetracyclo[5.3.1.03,9.05,8]undecanyl)pent-4-ene-1,3-dione

C17H21NO2 — CID 165065384

IUPAC2-imino-4-methyl-1-(1-tetracyclo[5.3.1.03,9.05,8]undecanyl)pent-4-ene-1,3-dione
SMILES[H]/N=C(\C(=O)C(=C)C)C(=O)C12CC3CC4CC(C1)C4C3C2
InChIInChI=1S/C17H21NO2/c1-8(2)15(19)14(18)16(20)17-5-10-3-9-4-11(6-17)13(9)12(10)7-17/h9-13,18H,1,3-7H2,2H3/b18-14+
InChIKeyRWGHAJYWOSTQNV-NBVRZTHBSA-N
MW271.36 g/mol
LogP2.79
Rot. Bonds4

About 2-imino-4-methyl-1-(1-tetracyclo[5.3.1.03,9.05,8]undecanyl)pent-4-ene-1,3-dione

2-imino-4-methyl-1-(1-tetracyclo[5.3.1.03,9.05,8]undecanyl)pent-4-ene-1,3-dione (PubChem CID 165065384) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-imino-4-methyl-1-(1-tetracyclo[5.3.1.03,9.05,8]undecanyl)pent-4-ene-1,3-dione.

Molecular Properties

Compound Name2-imino-4-methyl-1-(1-tetracyclo[5.3.1.03,9.05,8]undecanyl)pent-4-ene-1,3-dione
PubChem CID165065384
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name2-imino-4-methyl-1-(1-tetracyclo[5.3.1.03,9.05,8]undecanyl)pent-4-ene-1,3-dione
SMILES[H]/N=C(\C(=O)C(=C)C)C(=O)C12CC3CC4CC(C1)C4C3C2
InChIInChI=1S/C17H21NO2/c1-8(2)15(19)14(18)16(20)17-5-10-3-9-4-11(6-17)13(9)12(10)7-17/h9-13,18H,1,3-7H2,2H3/b18-14+
InChIKeyRWGHAJYWOSTQNV-NBVRZTHBSA-N
XLogP2.79
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-imino-4-methyl-1-(1-tetracyclo[5.3.1.03,9.05,8]undecanyl)pent-4-ene-1,3-dione?
The IUPAC name of 2-imino-4-methyl-1-(1-tetracyclo[5.3.1.03,9.05,8]undecanyl)pent-4-ene-1,3-dione (CID 165065384) is 2-imino-4-methyl-1-(1-tetracyclo[5.3.1.03,9.05,8]undecanyl)pent-4-ene-1,3-dione.
What is the SMILES notation for 2-imino-4-methyl-1-(1-tetracyclo[5.3.1.03,9.05,8]undecanyl)pent-4-ene-1,3-dione?
The canonical SMILES for 2-imino-4-methyl-1-(1-tetracyclo[5.3.1.03,9.05,8]undecanyl)pent-4-ene-1,3-dione is [H]/N=C(\C(=O)C(=C)C)C(=O)C12CC3CC4CC(C1)C4C3C2.
What is the InChIKey of 2-imino-4-methyl-1-(1-tetracyclo[5.3.1.03,9.05,8]undecanyl)pent-4-ene-1,3-dione?
The InChIKey is RWGHAJYWOSTQNV-NBVRZTHBSA-N. The full InChI is InChI=1S/C17H21NO2/c1-8(2)15(19)14(18)16(20)17-5-10-3-9-4-11(6-17)13(9)12(10)7-17/h9-13,18H,1,3-7H2,2H3/b18-14+.
What are the key properties of 2-imino-4-methyl-1-(1-tetracyclo[5.3.1.03,9.05,8]undecanyl)pent-4-ene-1,3-dione?
2-imino-4-methyl-1-(1-tetracyclo[5.3.1.03,9.05,8]undecanyl)pent-4-ene-1,3-dione has a molecular weight of 271.36 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-4-methyl-1-(1-tetracyclo[5.3.1.03,9.05,8]undecanyl)pent-4-ene-1,3-dione is sourced from PubChem (CID 165065384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).