1-[[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]methyl]piperidin-2-one

C17H22ClN3O3 — CID 133326242

IUPAC1-[[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]methyl]piperidin-2-one
SMILESO=C1CCCCN1CC1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C17H22ClN3O3/c18-15-11-14(21(23)24)4-5-16(15)19-9-6-13(7-10-19)12-20-8-2-1-3-17(20)22/h4-5,11,13H,1-3,6-10,12H2
InChIKeyCXFWCMOMIANEBT-UHFFFAOYSA-N
MW351.83 g/mol
LogP3.48
Rot. Bonds4

About 1-[[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]methyl]piperidin-2-one

1-[[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]methyl]piperidin-2-one (PubChem CID 133326242) has the molecular formula C17H22ClN3O3 and a molecular weight of 351.83 g/mol. Its IUPAC name is 1-[[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]methyl]piperidin-2-one.

Molecular Properties

Compound Name1-[[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]methyl]piperidin-2-one
PubChem CID133326242
Molecular FormulaC17H22ClN3O3
Molecular Weight351.83 g/mol
Exact Mass351.13
IUPAC Name1-[[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]methyl]piperidin-2-one
SMILESO=C1CCCCN1CC1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C17H22ClN3O3/c18-15-11-14(21(23)24)4-5-16(15)19-9-6-13(7-10-19)12-20-8-2-1-3-17(20)22/h4-5,11,13H,1-3,6-10,12H2
InChIKeyCXFWCMOMIANEBT-UHFFFAOYSA-N
XLogP3.48
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[[1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]piperidin-2-one
CID 133326280
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099
1-[[1-(2,4-dinitrophenyl)piperidin-4-yl]methyl]azepane
CID 55828375
6-nitro-7-[4-[(2-oxopiperidin-1-yl)methyl]piperidin-1-yl]-3,4-dihydro-1H-quinolin-2-one
CID 133326272
5-nitro-2-[4-[(2-oxopiperidin-1-yl)methyl]piperidin-1-yl]pyridine-3-carboxamide
CID 133326344
1-(2-chloro-4-nitrophenyl)-4-methoxypiperidine
CID 175290845
1-(2-chloro-4-nitrophenyl)-4-phenylpiperidine
CID 13176085
tert-butyl N-[[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]methyl]carbamate
CID 162384000
2-[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]oxyacetic acid
CID 63903538
1-(2-chloro-5-nitrophenyl)pyrrolidine
CID 673948
1-(2-chloro-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671730
1-(2-chloro-4-nitrophenyl)-4-(oxolan-3-ylmethoxy)piperidine
CID 133453040

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]methyl]piperidin-2-one?
The IUPAC name of 1-[[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]methyl]piperidin-2-one (CID 133326242) is 1-[[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]methyl]piperidin-2-one.
What is the SMILES notation for 1-[[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]methyl]piperidin-2-one?
The canonical SMILES for 1-[[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]methyl]piperidin-2-one is O=C1CCCCN1CC1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1.
What is the InChIKey of 1-[[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]methyl]piperidin-2-one?
The InChIKey is CXFWCMOMIANEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O3/c18-15-11-14(21(23)24)4-5-16(15)19-9-6-13(7-10-19)12-20-8-2-1-3-17(20)22/h4-5,11,13H,1-3,6-10,12H2.
What are the key properties of 1-[[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]methyl]piperidin-2-one?
1-[[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]methyl]piperidin-2-one has a molecular weight of 351.83 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]methyl]piperidin-2-one is sourced from PubChem (CID 133326242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).