3-(3-methyl-2-nitrophenoxy)cyclopentan-1-one

C12H13NO4 — CID 79643567

IUPAC3-(3-methyl-2-nitrophenoxy)cyclopentan-1-one
SMILESCc1cccc(OC2CCC(=O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C12H13NO4/c1-8-3-2-4-11(12(8)13(15)16)17-10-6-5-9(14)7-10/h2-4,10H,5-7H2,1H3
InChIKeyCBEJKZCGVAQTJY-UHFFFAOYSA-N
MW235.24 g/mol
LogP2.40
Rot. Bonds3

About 3-(3-methyl-2-nitrophenoxy)cyclopentan-1-one

3-(3-methyl-2-nitrophenoxy)cyclopentan-1-one (PubChem CID 79643567) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 3-(3-methyl-2-nitrophenoxy)cyclopentan-1-one.

Molecular Properties

Compound Name3-(3-methyl-2-nitrophenoxy)cyclopentan-1-one
PubChem CID79643567
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name3-(3-methyl-2-nitrophenoxy)cyclopentan-1-one
SMILESCc1cccc(OC2CCC(=O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C12H13NO4/c1-8-3-2-4-11(12(8)13(15)16)17-10-6-5-9(14)7-10/h2-4,10H,5-7H2,1H3
InChIKeyCBEJKZCGVAQTJY-UHFFFAOYSA-N
XLogP2.40
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-(3-methyl-2-nitrophenoxy)cyclopentan-1-one?
The IUPAC name of 3-(3-methyl-2-nitrophenoxy)cyclopentan-1-one (CID 79643567) is 3-(3-methyl-2-nitrophenoxy)cyclopentan-1-one.
What is the SMILES notation for 3-(3-methyl-2-nitrophenoxy)cyclopentan-1-one?
The canonical SMILES for 3-(3-methyl-2-nitrophenoxy)cyclopentan-1-one is Cc1cccc(OC2CCC(=O)C2)c1[N+](=O)[O-].
What is the InChIKey of 3-(3-methyl-2-nitrophenoxy)cyclopentan-1-one?
The InChIKey is CBEJKZCGVAQTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-8-3-2-4-11(12(8)13(15)16)17-10-6-5-9(14)7-10/h2-4,10H,5-7H2,1H3.
What are the key properties of 3-(3-methyl-2-nitrophenoxy)cyclopentan-1-one?
3-(3-methyl-2-nitrophenoxy)cyclopentan-1-one has a molecular weight of 235.24 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2-nitrophenoxy)cyclopentan-1-one is sourced from PubChem (CID 79643567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).