[1-[(2-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methanol

C13H17ClN2O3 — CID 62022542

IUPAC[1-[(2-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methanol
SMILESO=[N+]([O-])c1ccc(CN2CCCC(CO)C2)c(Cl)c1
InChIInChI=1S/C13H17ClN2O3/c14-13-6-12(16(18)19)4-3-11(13)8-15-5-1-2-10(7-15)9-17/h3-4,6,10,17H,1-2,5,7-9H2
InChIKeyKGQMOIHJWYRUMJ-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.45
Rot. Bonds4

About [1-[(2-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methanol

[1-[(2-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methanol (PubChem CID 62022542) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is [1-[(2-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[(2-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methanol
PubChem CID62022542
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name[1-[(2-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methanol
SMILESO=[N+]([O-])c1ccc(CN2CCCC(CO)C2)c(Cl)c1
InChIInChI=1S/C13H17ClN2O3/c14-13-6-12(16(18)19)4-3-11(13)8-15-5-1-2-10(7-15)9-17/h3-4,6,10,17H,1-2,5,7-9H2
InChIKeyKGQMOIHJWYRUMJ-UHFFFAOYSA-N
XLogP2.45
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.45
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

(3R)-1-[(2-chloro-4-nitrophenyl)methyl]piperidin-3-amine
CID 102977721
1-[(2-chloro-4-nitrophenyl)methyl]-N-methylpiperidin-3-amine
CID 62546893
[(2S)-1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidin-2-yl]methanol
CID 66262013
2-[1-[(2-bromo-4-nitrophenyl)methyl]piperidin-3-yl]acetic acid
CID 62689074
[1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperidin-3-yl]methanol
CID 111912633
[1-[[2-(methylamino)-5-nitrophenyl]methyl]pyrrolidin-3-yl]methanol
CID 112628713
1-[1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidin-3-yl]ethanamine
CID 103976475
(2R)-1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 94333083
1-[(2-chloro-4-nitrophenyl)methyl]-3-ethylpiperidin-4-one
CID 114509031
1-[(2-fluoro-4-nitrophenyl)methyl]piperidin-3-amine;hydrochloride
CID 119910203
(3S)-1-[(2,4-dichlorophenyl)methyl]-N-(3-nitrophenyl)piperidine-3-carboxamide
CID 93491876
2-[4-[(2-chloro-4-nitrophenyl)methyl]piperazin-1-yl]acetonitrile
CID 63336937

Frequently Asked Questions

What is the IUPAC name of [1-[(2-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methanol?
The IUPAC name of [1-[(2-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methanol (CID 62022542) is [1-[(2-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methanol.
What is the SMILES notation for [1-[(2-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methanol?
The canonical SMILES for [1-[(2-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methanol is O=[N+]([O-])c1ccc(CN2CCCC(CO)C2)c(Cl)c1.
What is the InChIKey of [1-[(2-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methanol?
The InChIKey is KGQMOIHJWYRUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c14-13-6-12(16(18)19)4-3-11(13)8-15-5-1-2-10(7-15)9-17/h3-4,6,10,17H,1-2,5,7-9H2.
What are the key properties of [1-[(2-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methanol?
[1-[(2-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methanol has a molecular weight of 284.74 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methanol is sourced from PubChem (CID 62022542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).