2-[(4-nitrophenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one;hydrochloride

C15H20ClN3O3 — CID 45074137

IUPAC2-[(4-nitrophenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one;hydrochloride
SMILESCl.O=C1N(Cc2ccc([N+](=O)[O-])cc2)CCC12CCCNC2
InChIInChI=1S/C15H19N3O3.ClH/c19-14-15(6-1-8-16-11-15)7-9-17(14)10-12-2-4-13(5-3-12)18(20)21;/h2-5,16H,1,6-11H2;1H
InChIKeyYTHZOAADIFPEFB-UHFFFAOYSA-N
MW325.80 g/mol
LogP2.12
Rot. Bonds3

About 2-[(4-nitrophenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one;hydrochloride

2-[(4-nitrophenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one;hydrochloride (PubChem CID 45074137) has the molecular formula C15H20ClN3O3 and a molecular weight of 325.80 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one;hydrochloride.

Molecular Properties

Compound Name2-[(4-nitrophenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one;hydrochloride
PubChem CID45074137
Molecular FormulaC15H20ClN3O3
Molecular Weight325.80 g/mol
Exact Mass325.12
IUPAC Name2-[(4-nitrophenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one;hydrochloride
SMILESCl.O=C1N(Cc2ccc([N+](=O)[O-])cc2)CCC12CCCNC2
InChIInChI=1S/C15H19N3O3.ClH/c19-14-15(6-1-8-16-11-15)7-9-17(14)10-12-2-4-13(5-3-12)18(20)21;/h2-5,16H,1,6-11H2;1H
InChIKeyYTHZOAADIFPEFB-UHFFFAOYSA-N
XLogP2.12
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 52.12
H-Bond Donors ≤ 51
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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Related Compounds

2-[(3-nitrophenyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one;hydrochloride
CID 45074374
2-[(2-chlorophenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one;hydrochloride
CID 45074173
2-[(4-nitrophenyl)methyl]-2,8-diazaspiro[5.5]undecane
CID 102849321
(5R)-2-ethyl-2,9-diazaspiro[4.5]decan-1-one
CID 92775014
7-[(4-propan-2-ylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 56887747
8-(3,3-diphenylpropyl)-2-[(4-nitrophenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 11225450
(5R)-2-[(6-methyl-2-pyridinyl)methyl]-2,9-diazaspiro[4.5]decan-1-one
CID 97490526
2-[(1-oxo-2,8-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile
CID 45074383
2,2-dimethyl-1-[(4-nitrophenyl)methyl]piperazine
CID 65462102
2-[(2-fluorophenyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one;hydrochloride
CID 45074394
2-[(3-fluorophenyl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;hydrochloride
CID 155852318
2-benzyl-8-[(3-hydroxypiperidin-3-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 70711310

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrophenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one;hydrochloride?
The IUPAC name of 2-[(4-nitrophenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one;hydrochloride (CID 45074137) is 2-[(4-nitrophenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one;hydrochloride.
What is the SMILES notation for 2-[(4-nitrophenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one;hydrochloride?
The canonical SMILES for 2-[(4-nitrophenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one;hydrochloride is Cl.O=C1N(Cc2ccc([N+](=O)[O-])cc2)CCC12CCCNC2.
What is the InChIKey of 2-[(4-nitrophenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one;hydrochloride?
The InChIKey is YTHZOAADIFPEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3.ClH/c19-14-15(6-1-8-16-11-15)7-9-17(14)10-12-2-4-13(5-3-12)18(20)21;/h2-5,16H,1,6-11H2;1H.
What are the key properties of 2-[(4-nitrophenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one;hydrochloride?
2-[(4-nitrophenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one;hydrochloride has a molecular weight of 325.80 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrophenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one;hydrochloride is sourced from PubChem (CID 45074137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).