2-[(3-nitrophenyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one;hydrochloride

C16H22ClN3O3 — CID 45074374

IUPAC2-[(3-nitrophenyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one;hydrochloride
SMILESCl.O=C1N(Cc2cccc([N+](=O)[O-])c2)CCCC12CCCNC2
InChIInChI=1S/C16H21N3O3.ClH/c20-15-16(6-2-8-17-12-16)7-3-9-18(15)11-13-4-1-5-14(10-13)19(21)22;/h1,4-5,10,17H,2-3,6-9,11-12H2;1H
InChIKeySDYQRJVERGORGX-UHFFFAOYSA-N
MW339.82 g/mol
LogP2.51
Rot. Bonds3

About 2-[(3-nitrophenyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one;hydrochloride

2-[(3-nitrophenyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one;hydrochloride (PubChem CID 45074374) has the molecular formula C16H22ClN3O3 and a molecular weight of 339.82 g/mol. Its IUPAC name is 2-[(3-nitrophenyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one;hydrochloride.

Molecular Properties

Compound Name2-[(3-nitrophenyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one;hydrochloride
PubChem CID45074374
Molecular FormulaC16H22ClN3O3
Molecular Weight339.82 g/mol
Exact Mass339.13
IUPAC Name2-[(3-nitrophenyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one;hydrochloride
SMILESCl.O=C1N(Cc2cccc([N+](=O)[O-])c2)CCCC12CCCNC2
InChIInChI=1S/C16H21N3O3.ClH/c20-15-16(6-2-8-17-12-16)7-3-9-18(15)11-13-4-1-5-14(10-13)19(21)22;/h1,4-5,10,17H,2-3,6-9,11-12H2;1H
InChIKeySDYQRJVERGORGX-UHFFFAOYSA-N
XLogP2.51
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 52.51
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-[(4-nitrophenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one;hydrochloride
CID 45074137
2-[(3-fluorophenyl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;hydrochloride
CID 155852318
2-[(2-iodophenyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one
CID 45074407
(5S)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 95711606
2-[(2-chlorophenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one;hydrochloride
CID 45074173
(5R)-2-[(6-methyl-2-pyridinyl)methyl]-2,9-diazaspiro[4.5]decan-1-one
CID 97490526
2-[(3-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decane-1,3-dione;hydrochloride
CID 118741546
4-methyl-1-[(3-nitrophenyl)methyl]piperidin-4-ol
CID 80702376
(5R)-3'-[(3-nitrophenyl)methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione
CID 40897486
[1-[(3-nitrophenyl)methylamino]cyclopentyl]methanol
CID 62524809
N-[(1-methylcyclohexyl)methyl]-1-(3-nitrophenyl)methanamine
CID 103753070
N-[(3-nitrophenyl)methyl]piperidin-3-amine
CID 55083688

Frequently Asked Questions

What is the IUPAC name of 2-[(3-nitrophenyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one;hydrochloride?
The IUPAC name of 2-[(3-nitrophenyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one;hydrochloride (CID 45074374) is 2-[(3-nitrophenyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one;hydrochloride.
What is the SMILES notation for 2-[(3-nitrophenyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one;hydrochloride?
The canonical SMILES for 2-[(3-nitrophenyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one;hydrochloride is Cl.O=C1N(Cc2cccc([N+](=O)[O-])c2)CCCC12CCCNC2.
What is the InChIKey of 2-[(3-nitrophenyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one;hydrochloride?
The InChIKey is SDYQRJVERGORGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3.ClH/c20-15-16(6-2-8-17-12-16)7-3-9-18(15)11-13-4-1-5-14(10-13)19(21)22;/h1,4-5,10,17H,2-3,6-9,11-12H2;1H.
What are the key properties of 2-[(3-nitrophenyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one;hydrochloride?
2-[(3-nitrophenyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one;hydrochloride has a molecular weight of 339.82 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitrophenyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one;hydrochloride is sourced from PubChem (CID 45074374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).