[1-(2,6-dichloro-4-nitrophenyl)piperidin-4-yl]methanol

C12H14Cl2N2O3 — CID 103952600

IUPAC[1-(2,6-dichloro-4-nitrophenyl)piperidin-4-yl]methanol
SMILESO=[N+]([O-])c1cc(Cl)c(N2CCC(CO)CC2)c(Cl)c1
InChIInChI=1S/C12H14Cl2N2O3/c13-10-5-9(16(18)19)6-11(14)12(10)15-3-1-8(7-17)2-4-15/h5-6,8,17H,1-4,7H2
InChIKeyYKDUTNGHBCUBBW-UHFFFAOYSA-N
MW305.16 g/mol
LogP3.11
Rot. Bonds3

About [1-(2,6-dichloro-4-nitrophenyl)piperidin-4-yl]methanol

[1-(2,6-dichloro-4-nitrophenyl)piperidin-4-yl]methanol (PubChem CID 103952600) has the molecular formula C12H14Cl2N2O3 and a molecular weight of 305.16 g/mol. Its IUPAC name is [1-(2,6-dichloro-4-nitrophenyl)piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-(2,6-dichloro-4-nitrophenyl)piperidin-4-yl]methanol
PubChem CID103952600
Molecular FormulaC12H14Cl2N2O3
Molecular Weight305.16 g/mol
Exact Mass304.04
IUPAC Name[1-(2,6-dichloro-4-nitrophenyl)piperidin-4-yl]methanol
SMILESO=[N+]([O-])c1cc(Cl)c(N2CCC(CO)CC2)c(Cl)c1
InChIInChI=1S/C12H14Cl2N2O3/c13-10-5-9(16(18)19)6-11(14)12(10)15-3-1-8(7-17)2-4-15/h5-6,8,17H,1-4,7H2
InChIKeyYKDUTNGHBCUBBW-UHFFFAOYSA-N
XLogP3.11
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.16
LogP ≤ 53.11
H-Bond Donors ≤ 51
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

(3R)-1-(2,6-dichloro-4-nitrophenyl)pyrrolidin-3-ol
CID 103952620
N-[[1-(2,6-dichloro-4-nitrophenyl)pyrrolidin-3-yl]methyl]-N-ethylethanamine
CID 133484696
[1-(3-methyl-5-nitrophenyl)piperidin-4-yl]methanol
CID 112649607
[4-(2,6-dichloro-4-nitrophenyl)morpholin-2-yl]methanol
CID 104917843
(2-amino-3-chloro-5-nitrophenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 107199740
[1-(3-chloro-4-nitrophenyl)piperidin-4-yl]methanol
CID 167440016
3-chloro-2-(4-methylpiperidin-1-yl)-5-nitrobenzoic acid
CID 107189705
3-chloro-5-nitro-2-(3-propylpyrrolidin-1-yl)benzoic acid
CID 107191183
2-[4-(2,6-dichloro-4-nitrophenyl)piperazin-1-yl]butan-1-ol
CID 133484653
1-(2,6-dichloro-4-nitrophenyl)piperidine-3-carboxylic acid
CID 106891078
[1-(2,6-dichloro-4-nitrophenyl)-4-methylpiperidin-3-yl]methanamine
CID 106891894
[1-(6-hydrazinyl-4-nitro-2-pyridinyl)piperidin-4-yl]methanol
CID 114071494

Frequently Asked Questions

What is the IUPAC name of [1-(2,6-dichloro-4-nitrophenyl)piperidin-4-yl]methanol?
The IUPAC name of [1-(2,6-dichloro-4-nitrophenyl)piperidin-4-yl]methanol (CID 103952600) is [1-(2,6-dichloro-4-nitrophenyl)piperidin-4-yl]methanol.
What is the SMILES notation for [1-(2,6-dichloro-4-nitrophenyl)piperidin-4-yl]methanol?
The canonical SMILES for [1-(2,6-dichloro-4-nitrophenyl)piperidin-4-yl]methanol is O=[N+]([O-])c1cc(Cl)c(N2CCC(CO)CC2)c(Cl)c1.
What is the InChIKey of [1-(2,6-dichloro-4-nitrophenyl)piperidin-4-yl]methanol?
The InChIKey is YKDUTNGHBCUBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O3/c13-10-5-9(16(18)19)6-11(14)12(10)15-3-1-8(7-17)2-4-15/h5-6,8,17H,1-4,7H2.
What are the key properties of [1-(2,6-dichloro-4-nitrophenyl)piperidin-4-yl]methanol?
[1-(2,6-dichloro-4-nitrophenyl)piperidin-4-yl]methanol has a molecular weight of 305.16 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,6-dichloro-4-nitrophenyl)piperidin-4-yl]methanol is sourced from PubChem (CID 103952600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).