1-[(2-chloro-6-nitrophenyl)methyl]-4-methylpiperidin-3-ol

C13H17ClN2O3 — CID 104953057

IUPAC1-[(2-chloro-6-nitrophenyl)methyl]-4-methylpiperidin-3-ol
SMILESCC1CCN(Cc2c(Cl)cccc2[N+](=O)[O-])CC1O
InChIInChI=1S/C13H17ClN2O3/c1-9-5-6-15(8-13(9)17)7-10-11(14)3-2-4-12(10)16(18)19/h2-4,9,13,17H,5-8H2,1H3
InChIKeyZBKKQTINGVHERI-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.45
Rot. Bonds3

About 1-[(2-chloro-6-nitrophenyl)methyl]-4-methylpiperidin-3-ol

1-[(2-chloro-6-nitrophenyl)methyl]-4-methylpiperidin-3-ol (PubChem CID 104953057) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 1-[(2-chloro-6-nitrophenyl)methyl]-4-methylpiperidin-3-ol.

Molecular Properties

Compound Name1-[(2-chloro-6-nitrophenyl)methyl]-4-methylpiperidin-3-ol
PubChem CID104953057
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name1-[(2-chloro-6-nitrophenyl)methyl]-4-methylpiperidin-3-ol
SMILESCC1CCN(Cc2c(Cl)cccc2[N+](=O)[O-])CC1O
InChIInChI=1S/C13H17ClN2O3/c1-9-5-6-15(8-13(9)17)7-10-11(14)3-2-4-12(10)16(18)19/h2-4,9,13,17H,5-8H2,1H3
InChIKeyZBKKQTINGVHERI-UHFFFAOYSA-N
XLogP2.45
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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

1-[(2-chloro-6-nitrophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63745665
2-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]-6-nitrobenzoic acid
CID 102959385
3-chloro-2-[(3,4-dimethylpiperidin-1-yl)methyl]phenol
CID 113346151
4-methyl-1-[2-(2-nitrophenyl)ethyl]piperidin-3-ol
CID 102959518
(NE)-N-[1-[(2-chloro-6-nitrophenyl)methyl]-3-ethylpiperidin-4-ylidene]hydroxylamine
CID 114509523
3-bromo-1-[(2,6-dichlorophenyl)methyl]-4-methylpiperidine
CID 102960502
1-[(3-amino-4-nitrophenyl)methyl]-4-methylpiperidin-3-ol
CID 102966676
(3R)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-ol
CID 56790457
1-benzyl-5-methyl-4-nitroazepan-3-ol
CID 11680540
1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-4-ol
CID 114502462
(3S)-1-[(2-fluoro-6-nitrophenyl)methyl]-3-(methylsulfanylmethyl)pyrrolidine
CID 95981229
N-[(2-chloro-6-nitrophenyl)methyl]-1-propylpiperidin-4-amine
CID 63745282

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-nitrophenyl)methyl]-4-methylpiperidin-3-ol?
The IUPAC name of 1-[(2-chloro-6-nitrophenyl)methyl]-4-methylpiperidin-3-ol (CID 104953057) is 1-[(2-chloro-6-nitrophenyl)methyl]-4-methylpiperidin-3-ol.
What is the SMILES notation for 1-[(2-chloro-6-nitrophenyl)methyl]-4-methylpiperidin-3-ol?
The canonical SMILES for 1-[(2-chloro-6-nitrophenyl)methyl]-4-methylpiperidin-3-ol is CC1CCN(Cc2c(Cl)cccc2[N+](=O)[O-])CC1O.
What is the InChIKey of 1-[(2-chloro-6-nitrophenyl)methyl]-4-methylpiperidin-3-ol?
The InChIKey is ZBKKQTINGVHERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-9-5-6-15(8-13(9)17)7-10-11(14)3-2-4-12(10)16(18)19/h2-4,9,13,17H,5-8H2,1H3.
What are the key properties of 1-[(2-chloro-6-nitrophenyl)methyl]-4-methylpiperidin-3-ol?
1-[(2-chloro-6-nitrophenyl)methyl]-4-methylpiperidin-3-ol has a molecular weight of 284.74 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-nitrophenyl)methyl]-4-methylpiperidin-3-ol is sourced from PubChem (CID 104953057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).