[1-(2-chloro-4-nitrophenyl)-5-methoxypiperidin-2-yl]methanol

C13H17ClN2O4 — CID 102414739

IUPAC[1-(2-chloro-4-nitrophenyl)-5-methoxypiperidin-2-yl]methanol
SMILESCOC1CCC(CO)N(c2ccc([N+](=O)[O-])cc2Cl)C1
InChIInChI=1S/C13H17ClN2O4/c1-20-11-4-2-10(8-17)15(7-11)13-5-3-9(16(18)19)6-12(13)14/h3,5-6,10-11,17H,2,4,7-8H2,1H3
InChIKeyCOKFIDNLAYPRIS-UHFFFAOYSA-N
MW300.74 g/mol
LogP2.22
Rot. Bonds4

About [1-(2-chloro-4-nitrophenyl)-5-methoxypiperidin-2-yl]methanol

[1-(2-chloro-4-nitrophenyl)-5-methoxypiperidin-2-yl]methanol (PubChem CID 102414739) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is [1-(2-chloro-4-nitrophenyl)-5-methoxypiperidin-2-yl]methanol.

Molecular Properties

Compound Name[1-(2-chloro-4-nitrophenyl)-5-methoxypiperidin-2-yl]methanol
PubChem CID102414739
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC Name[1-(2-chloro-4-nitrophenyl)-5-methoxypiperidin-2-yl]methanol
SMILESCOC1CCC(CO)N(c2ccc([N+](=O)[O-])cc2Cl)C1
InChIInChI=1S/C13H17ClN2O4/c1-20-11-4-2-10(8-17)15(7-11)13-5-3-9(16(18)19)6-12(13)14/h3,5-6,10-11,17H,2,4,7-8H2,1H3
InChIKeyCOKFIDNLAYPRIS-UHFFFAOYSA-N
XLogP2.22
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-(2-chloro-4-nitrophenyl)-3-methoxypiperidine
CID 174760958
1-(2-chloro-4-nitrophenyl)-4-methoxypiperidine
CID 175290845
1-(2-chloro-4-nitrophenyl)-2,5-diethylpiperazine
CID 64979124
[1-(2-iodo-4-nitrophenyl)pyrrolidin-2-yl]methanol
CID 66094331
2-[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]oxyacetic acid
CID 63903538
[1-(2-iodo-4-nitrophenyl)piperidin-2-yl]methanol
CID 66093918
1-(2-chloro-5-nitrophenyl)sulfonyl-3-methoxypyrrolidine
CID 103532779
2-(2-chloro-4-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102891990
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099
1-[2-(3-methoxypyrrolidin-1-yl)-5-nitrophenyl]ethanone
CID 103534380
[1-(2-bromo-4-nitrophenyl)-4-methoxypiperidin-2-yl]methanamine
CID 115963898
ethyl 4-(2-chloro-4-nitrophenyl)piperazine-1-carboxylate
CID 5302992

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-4-nitrophenyl)-5-methoxypiperidin-2-yl]methanol?
The IUPAC name of [1-(2-chloro-4-nitrophenyl)-5-methoxypiperidin-2-yl]methanol (CID 102414739) is [1-(2-chloro-4-nitrophenyl)-5-methoxypiperidin-2-yl]methanol.
What is the SMILES notation for [1-(2-chloro-4-nitrophenyl)-5-methoxypiperidin-2-yl]methanol?
The canonical SMILES for [1-(2-chloro-4-nitrophenyl)-5-methoxypiperidin-2-yl]methanol is COC1CCC(CO)N(c2ccc([N+](=O)[O-])cc2Cl)C1.
What is the InChIKey of [1-(2-chloro-4-nitrophenyl)-5-methoxypiperidin-2-yl]methanol?
The InChIKey is COKFIDNLAYPRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4/c1-20-11-4-2-10(8-17)15(7-11)13-5-3-9(16(18)19)6-12(13)14/h3,5-6,10-11,17H,2,4,7-8H2,1H3.
What are the key properties of [1-(2-chloro-4-nitrophenyl)-5-methoxypiperidin-2-yl]methanol?
[1-(2-chloro-4-nitrophenyl)-5-methoxypiperidin-2-yl]methanol has a molecular weight of 300.74 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-4-nitrophenyl)-5-methoxypiperidin-2-yl]methanol is sourced from PubChem (CID 102414739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).