1-[(2-chloro-4-nitrophenyl)methyl]-3-ethylpiperidin-4-one

C14H17ClN2O3 — CID 114509031

IUPAC1-[(2-chloro-4-nitrophenyl)methyl]-3-ethylpiperidin-4-one
SMILESCCC1CN(Cc2ccc([N+](=O)[O-])cc2Cl)CCC1=O
InChIInChI=1S/C14H17ClN2O3/c1-2-10-8-16(6-5-14(10)18)9-11-3-4-12(17(19)20)7-13(11)15/h3-4,7,10H,2,5-6,8-9H2,1H3
InChIKeyKEWAMNXMYYOJEE-UHFFFAOYSA-N
MW296.75 g/mol
LogP3.05
Rot. Bonds4

About 1-[(2-chloro-4-nitrophenyl)methyl]-3-ethylpiperidin-4-one

1-[(2-chloro-4-nitrophenyl)methyl]-3-ethylpiperidin-4-one (PubChem CID 114509031) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is 1-[(2-chloro-4-nitrophenyl)methyl]-3-ethylpiperidin-4-one.

Molecular Properties

Compound Name1-[(2-chloro-4-nitrophenyl)methyl]-3-ethylpiperidin-4-one
PubChem CID114509031
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Name1-[(2-chloro-4-nitrophenyl)methyl]-3-ethylpiperidin-4-one
SMILESCCC1CN(Cc2ccc([N+](=O)[O-])cc2Cl)CCC1=O
InChIInChI=1S/C14H17ClN2O3/c1-2-10-8-16(6-5-14(10)18)9-11-3-4-12(17(19)20)7-13(11)15/h3-4,7,10H,2,5-6,8-9H2,1H3
InChIKeyKEWAMNXMYYOJEE-UHFFFAOYSA-N
XLogP3.05
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 53.05
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 1-[(2-chloro-4-nitrophenyl)methyl]-3-ethylpiperidin-4-one?
The IUPAC name of 1-[(2-chloro-4-nitrophenyl)methyl]-3-ethylpiperidin-4-one (CID 114509031) is 1-[(2-chloro-4-nitrophenyl)methyl]-3-ethylpiperidin-4-one.
What is the SMILES notation for 1-[(2-chloro-4-nitrophenyl)methyl]-3-ethylpiperidin-4-one?
The canonical SMILES for 1-[(2-chloro-4-nitrophenyl)methyl]-3-ethylpiperidin-4-one is CCC1CN(Cc2ccc([N+](=O)[O-])cc2Cl)CCC1=O.
What is the InChIKey of 1-[(2-chloro-4-nitrophenyl)methyl]-3-ethylpiperidin-4-one?
The InChIKey is KEWAMNXMYYOJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c1-2-10-8-16(6-5-14(10)18)9-11-3-4-12(17(19)20)7-13(11)15/h3-4,7,10H,2,5-6,8-9H2,1H3.
What are the key properties of 1-[(2-chloro-4-nitrophenyl)methyl]-3-ethylpiperidin-4-one?
1-[(2-chloro-4-nitrophenyl)methyl]-3-ethylpiperidin-4-one has a molecular weight of 296.75 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-nitrophenyl)methyl]-3-ethylpiperidin-4-one is sourced from PubChem (CID 114509031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).