1-(2-chloro-4-nitrophenyl)-3-methoxypiperidine

C12H15ClN2O3 — CID 174760958

IUPAC1-(2-chloro-4-nitrophenyl)-3-methoxypiperidine
SMILESCOC1CCCN(c2ccc([N+](=O)[O-])cc2Cl)C1
InChIInChI=1S/C12H15ClN2O3/c1-18-10-3-2-6-14(8-10)12-5-4-9(15(16)17)7-11(12)13/h4-5,7,10H,2-3,6,8H2,1H3
InChIKeyKMQKZKNOXUUTBX-UHFFFAOYSA-N
MW270.72 g/mol
LogP2.86
Rot. Bonds3

About 1-(2-chloro-4-nitrophenyl)-3-methoxypiperidine

1-(2-chloro-4-nitrophenyl)-3-methoxypiperidine (PubChem CID 174760958) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is 1-(2-chloro-4-nitrophenyl)-3-methoxypiperidine.

Molecular Properties

Compound Name1-(2-chloro-4-nitrophenyl)-3-methoxypiperidine
PubChem CID174760958
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name1-(2-chloro-4-nitrophenyl)-3-methoxypiperidine
SMILESCOC1CCCN(c2ccc([N+](=O)[O-])cc2Cl)C1
InChIInChI=1S/C12H15ClN2O3/c1-18-10-3-2-6-14(8-10)12-5-4-9(15(16)17)7-11(12)13/h4-5,7,10H,2-3,6,8H2,1H3
InChIKeyKMQKZKNOXUUTBX-UHFFFAOYSA-N
XLogP2.86
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 52.86
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-(2-chloro-4-nitrophenyl)-4-methoxypiperidine
CID 175290845
2-chloro-6-(3-methoxypiperidin-1-yl)-4-nitropyridine
CID 113346471
1-[2-(3-methoxypyrrolidin-1-yl)-5-nitrophenyl]ethanone
CID 103534380
[1-(2-chloro-4-nitrophenyl)-5-methoxypiperidin-2-yl]methanol
CID 102414739
N-[[1-(2-chloro-4-nitrophenyl)piperidin-3-yl]methyl]propan-2-amine
CID 63241404
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099
3-[(3S)-3-methoxypiperidin-1-yl]-4-nitrobenzaldehyde
CID 155923727
3-methoxy-1-(7-nitro-1H-inden-4-yl)piperidine
CID 174491487
(3R)-3-(2-chloro-4-nitrophenoxy)-1-phenylpiperidine
CID 142522087
1-(2-chloro-4-nitrophenyl)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidine
CID 75397530
tert-butyl N-[[1-(2-chloro-4-nitrophenyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 60563491
3-chloro-N'-hydroxy-4-(3-methoxypiperidin-1-yl)benzenecarboximidamide
CID 102958284

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-nitrophenyl)-3-methoxypiperidine?
The IUPAC name of 1-(2-chloro-4-nitrophenyl)-3-methoxypiperidine (CID 174760958) is 1-(2-chloro-4-nitrophenyl)-3-methoxypiperidine.
What is the SMILES notation for 1-(2-chloro-4-nitrophenyl)-3-methoxypiperidine?
The canonical SMILES for 1-(2-chloro-4-nitrophenyl)-3-methoxypiperidine is COC1CCCN(c2ccc([N+](=O)[O-])cc2Cl)C1.
What is the InChIKey of 1-(2-chloro-4-nitrophenyl)-3-methoxypiperidine?
The InChIKey is KMQKZKNOXUUTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-18-10-3-2-6-14(8-10)12-5-4-9(15(16)17)7-11(12)13/h4-5,7,10H,2-3,6,8H2,1H3.
What are the key properties of 1-(2-chloro-4-nitrophenyl)-3-methoxypiperidine?
1-(2-chloro-4-nitrophenyl)-3-methoxypiperidine has a molecular weight of 270.72 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-nitrophenyl)-3-methoxypiperidine is sourced from PubChem (CID 174760958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).