6-[4-[1-(2-methylpropyl)cyclobutyl]phenyl]-3-nitro-5-phenyl-1H-pyridin-2-one

C25H26N2O3 — CID 174675518

IUPAC6-[4-[1-(2-methylpropyl)cyclobutyl]phenyl]-3-nitro-5-phenyl-1H-pyridin-2-one
SMILESCC(C)CC1(c2ccc(-c3[nH]c(=O)c([N+](=O)[O-])cc3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C25H26N2O3/c1-17(2)16-25(13-6-14-25)20-11-9-19(10-12-20)23-21(18-7-4-3-5-8-18)15-22(27(29)30)24(28)26-23/h3-5,7-12,15,17H,6,13-14,16H2,1-2H3,(H,26,28)
InChIKeyUPMVVFGDPJLDJI-UHFFFAOYSA-N
MW402.49 g/mol
LogP6.08
Rot. Bonds6

About 6-[4-[1-(2-methylpropyl)cyclobutyl]phenyl]-3-nitro-5-phenyl-1H-pyridin-2-one

6-[4-[1-(2-methylpropyl)cyclobutyl]phenyl]-3-nitro-5-phenyl-1H-pyridin-2-one (PubChem CID 174675518) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is 6-[4-[1-(2-methylpropyl)cyclobutyl]phenyl]-3-nitro-5-phenyl-1H-pyridin-2-one.

Molecular Properties

Compound Name6-[4-[1-(2-methylpropyl)cyclobutyl]phenyl]-3-nitro-5-phenyl-1H-pyridin-2-one
PubChem CID174675518
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name6-[4-[1-(2-methylpropyl)cyclobutyl]phenyl]-3-nitro-5-phenyl-1H-pyridin-2-one
SMILESCC(C)CC1(c2ccc(-c3[nH]c(=O)c([N+](=O)[O-])cc3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C25H26N2O3/c1-17(2)16-25(13-6-14-25)20-11-9-19(10-12-20)23-21(18-7-4-3-5-8-18)15-22(27(29)30)24(28)26-23/h3-5,7-12,15,17H,6,13-14,16H2,1-2H3,(H,26,28)
InChIKeyUPMVVFGDPJLDJI-UHFFFAOYSA-N
XLogP6.08
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[1-(2-methylpropyl)cyclobutyl]phenyl]-3-nitro-5-phenyl-1H-pyridin-2-one?
The IUPAC name of 6-[4-[1-(2-methylpropyl)cyclobutyl]phenyl]-3-nitro-5-phenyl-1H-pyridin-2-one (CID 174675518) is 6-[4-[1-(2-methylpropyl)cyclobutyl]phenyl]-3-nitro-5-phenyl-1H-pyridin-2-one.
What is the SMILES notation for 6-[4-[1-(2-methylpropyl)cyclobutyl]phenyl]-3-nitro-5-phenyl-1H-pyridin-2-one?
The canonical SMILES for 6-[4-[1-(2-methylpropyl)cyclobutyl]phenyl]-3-nitro-5-phenyl-1H-pyridin-2-one is CC(C)CC1(c2ccc(-c3[nH]c(=O)c([N+](=O)[O-])cc3-c3ccccc3)cc2)CCC1.
What is the InChIKey of 6-[4-[1-(2-methylpropyl)cyclobutyl]phenyl]-3-nitro-5-phenyl-1H-pyridin-2-one?
The InChIKey is UPMVVFGDPJLDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-17(2)16-25(13-6-14-25)20-11-9-19(10-12-20)23-21(18-7-4-3-5-8-18)15-22(27(29)30)24(28)26-23/h3-5,7-12,15,17H,6,13-14,16H2,1-2H3,(H,26,28).
What are the key properties of 6-[4-[1-(2-methylpropyl)cyclobutyl]phenyl]-3-nitro-5-phenyl-1H-pyridin-2-one?
6-[4-[1-(2-methylpropyl)cyclobutyl]phenyl]-3-nitro-5-phenyl-1H-pyridin-2-one has a molecular weight of 402.49 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[1-(2-methylpropyl)cyclobutyl]phenyl]-3-nitro-5-phenyl-1H-pyridin-2-one is sourced from PubChem (CID 174675518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).