2-chloro-3-(2-methylpropylamino)-4-phenylcyclopent-2-en-1-one

C15H18ClNO — CID 145128005

IUPAC2-chloro-3-(2-methylpropylamino)-4-phenylcyclopent-2-en-1-one
SMILESCC(C)CNC1=C(Cl)C(=O)CC1c1ccccc1
InChIInChI=1S/C15H18ClNO/c1-10(2)9-17-15-12(8-13(18)14(15)16)11-6-4-3-5-7-11/h3-7,10,12,17H,8-9H2,1-2H3
InChIKeyIZZBPPRWKQKTOH-UHFFFAOYSA-N
MW263.77 g/mol
LogP3.44
Rot. Bonds4

About 2-chloro-3-(2-methylpropylamino)-4-phenylcyclopent-2-en-1-one

2-chloro-3-(2-methylpropylamino)-4-phenylcyclopent-2-en-1-one (PubChem CID 145128005) has the molecular formula C15H18ClNO and a molecular weight of 263.77 g/mol. Its IUPAC name is 2-chloro-3-(2-methylpropylamino)-4-phenylcyclopent-2-en-1-one.

Molecular Properties

Compound Name2-chloro-3-(2-methylpropylamino)-4-phenylcyclopent-2-en-1-one
PubChem CID145128005
Molecular FormulaC15H18ClNO
Molecular Weight263.77 g/mol
Exact Mass263.11
IUPAC Name2-chloro-3-(2-methylpropylamino)-4-phenylcyclopent-2-en-1-one
SMILESCC(C)CNC1=C(Cl)C(=O)CC1c1ccccc1
InChIInChI=1S/C15H18ClNO/c1-10(2)9-17-15-12(8-13(18)14(15)16)11-6-4-3-5-7-11/h3-7,10,12,17H,8-9H2,1-2H3
InChIKeyIZZBPPRWKQKTOH-UHFFFAOYSA-N
XLogP3.44
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(2-methylpropylamino)-4-phenylcyclopent-2-en-1-one?
The IUPAC name of 2-chloro-3-(2-methylpropylamino)-4-phenylcyclopent-2-en-1-one (CID 145128005) is 2-chloro-3-(2-methylpropylamino)-4-phenylcyclopent-2-en-1-one.
What is the SMILES notation for 2-chloro-3-(2-methylpropylamino)-4-phenylcyclopent-2-en-1-one?
The canonical SMILES for 2-chloro-3-(2-methylpropylamino)-4-phenylcyclopent-2-en-1-one is CC(C)CNC1=C(Cl)C(=O)CC1c1ccccc1.
What is the InChIKey of 2-chloro-3-(2-methylpropylamino)-4-phenylcyclopent-2-en-1-one?
The InChIKey is IZZBPPRWKQKTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO/c1-10(2)9-17-15-12(8-13(18)14(15)16)11-6-4-3-5-7-11/h3-7,10,12,17H,8-9H2,1-2H3.
What are the key properties of 2-chloro-3-(2-methylpropylamino)-4-phenylcyclopent-2-en-1-one?
2-chloro-3-(2-methylpropylamino)-4-phenylcyclopent-2-en-1-one has a molecular weight of 263.77 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(2-methylpropylamino)-4-phenylcyclopent-2-en-1-one is sourced from PubChem (CID 145128005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).