2-[1-(4-methylphenyl)-2-nitroethyl]cyclopentan-1-one

C14H17NO3 — CID 10444650

IUPAC2-[1-(4-methylphenyl)-2-nitroethyl]cyclopentan-1-one
SMILESCc1ccc(C(C[N+](=O)[O-])C2CCCC2=O)cc1
InChIInChI=1S/C14H17NO3/c1-10-5-7-11(8-6-10)13(9-15(17)18)12-3-2-4-14(12)16/h5-8,12-13H,2-4,9H2,1H3
InChIKeyLXAYIIRCIZCMOD-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.72
Rot. Bonds4

About 2-[1-(4-methylphenyl)-2-nitroethyl]cyclopentan-1-one

2-[1-(4-methylphenyl)-2-nitroethyl]cyclopentan-1-one (PubChem CID 10444650) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-[1-(4-methylphenyl)-2-nitroethyl]cyclopentan-1-one.

Molecular Properties

Compound Name2-[1-(4-methylphenyl)-2-nitroethyl]cyclopentan-1-one
PubChem CID10444650
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name2-[1-(4-methylphenyl)-2-nitroethyl]cyclopentan-1-one
SMILESCc1ccc(C(C[N+](=O)[O-])C2CCCC2=O)cc1
InChIInChI=1S/C14H17NO3/c1-10-5-7-11(8-6-10)13(9-15(17)18)12-3-2-4-14(12)16/h5-8,12-13H,2-4,9H2,1H3
InChIKeyLXAYIIRCIZCMOD-UHFFFAOYSA-N
XLogP2.72
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.72
H-Bond Donors ≤ 50
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 2-[1-(4-methylphenyl)-2-nitroethyl]cyclopentan-1-one?
The IUPAC name of 2-[1-(4-methylphenyl)-2-nitroethyl]cyclopentan-1-one (CID 10444650) is 2-[1-(4-methylphenyl)-2-nitroethyl]cyclopentan-1-one.
What is the SMILES notation for 2-[1-(4-methylphenyl)-2-nitroethyl]cyclopentan-1-one?
The canonical SMILES for 2-[1-(4-methylphenyl)-2-nitroethyl]cyclopentan-1-one is Cc1ccc(C(C[N+](=O)[O-])C2CCCC2=O)cc1.
What is the InChIKey of 2-[1-(4-methylphenyl)-2-nitroethyl]cyclopentan-1-one?
The InChIKey is LXAYIIRCIZCMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-10-5-7-11(8-6-10)13(9-15(17)18)12-3-2-4-14(12)16/h5-8,12-13H,2-4,9H2,1H3.
What are the key properties of 2-[1-(4-methylphenyl)-2-nitroethyl]cyclopentan-1-one?
2-[1-(4-methylphenyl)-2-nitroethyl]cyclopentan-1-one has a molecular weight of 247.29 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylphenyl)-2-nitroethyl]cyclopentan-1-one is sourced from PubChem (CID 10444650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).