[1-(2-chloro-6-nitrophenyl)piperidin-4-yl] carbamate

C12H14ClN3O4 — CID 175117649

IUPAC[1-(2-chloro-6-nitrophenyl)piperidin-4-yl] carbamate
SMILESNC(=O)OC1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H14ClN3O4/c13-9-2-1-3-10(16(18)19)11(9)15-6-4-8(5-7-15)20-12(14)17/h1-3,8H,4-7H2,(H2,14,17)
InChIKeySYNKZPQGKWIQMH-UHFFFAOYSA-N
MW299.71 g/mol
LogP2.31
Rot. Bonds3

About [1-(2-chloro-6-nitrophenyl)piperidin-4-yl] carbamate

[1-(2-chloro-6-nitrophenyl)piperidin-4-yl] carbamate (PubChem CID 175117649) has the molecular formula C12H14ClN3O4 and a molecular weight of 299.71 g/mol. Its IUPAC name is [1-(2-chloro-6-nitrophenyl)piperidin-4-yl] carbamate.

Molecular Properties

Compound Name[1-(2-chloro-6-nitrophenyl)piperidin-4-yl] carbamate
PubChem CID175117649
Molecular FormulaC12H14ClN3O4
Molecular Weight299.71 g/mol
Exact Mass299.07
IUPAC Name[1-(2-chloro-6-nitrophenyl)piperidin-4-yl] carbamate
SMILESNC(=O)OC1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H14ClN3O4/c13-9-2-1-3-10(16(18)19)11(9)15-6-4-8(5-7-15)20-12(14)17/h1-3,8H,4-7H2,(H2,14,17)
InChIKeySYNKZPQGKWIQMH-UHFFFAOYSA-N
XLogP2.31
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.71
LogP ≤ 52.31
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

4-(2-chloro-6-nitrophenyl)-1,4-thiazinane 1-oxide
CID 163241609
4,4-dichloro-1-(2-chloro-6-nitrophenyl)piperidine
CID 137333212
1-(2-chloro-6-nitrophenyl)-4,4-difluoropiperidine
CID 163241693
4-(2-chlorophenoxy)-1-(2-nitrophenyl)piperidine
CID 133391038
(4-chloro-3-nitrophenyl)-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]methanone
CID 22778253
[1-(6-nitro-3-pyridinyl)piperidin-4-yl] carbamate
CID 139390117
[1-(4-methyl-5-nitro-2-pyridinyl)piperidin-4-yl] carbamate
CID 155355830
1-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]-2-(4-ethylphenoxy)ethanone
CID 19631259
1-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]hexan-1-one
CID 2958691
methyl 1-(2-fluoro-6-nitrophenyl)piperidine-4-carboxylate
CID 67992187
ethyl 1-(2-cyano-6-nitrophenyl)piperidine-4-carboxylate
CID 171316301
2,3-dichloro-N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 23097126

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-6-nitrophenyl)piperidin-4-yl] carbamate?
The IUPAC name of [1-(2-chloro-6-nitrophenyl)piperidin-4-yl] carbamate (CID 175117649) is [1-(2-chloro-6-nitrophenyl)piperidin-4-yl] carbamate.
What is the SMILES notation for [1-(2-chloro-6-nitrophenyl)piperidin-4-yl] carbamate?
The canonical SMILES for [1-(2-chloro-6-nitrophenyl)piperidin-4-yl] carbamate is NC(=O)OC1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1.
What is the InChIKey of [1-(2-chloro-6-nitrophenyl)piperidin-4-yl] carbamate?
The InChIKey is SYNKZPQGKWIQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O4/c13-9-2-1-3-10(16(18)19)11(9)15-6-4-8(5-7-15)20-12(14)17/h1-3,8H,4-7H2,(H2,14,17).
What are the key properties of [1-(2-chloro-6-nitrophenyl)piperidin-4-yl] carbamate?
[1-(2-chloro-6-nitrophenyl)piperidin-4-yl] carbamate has a molecular weight of 299.71 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-6-nitrophenyl)piperidin-4-yl] carbamate is sourced from PubChem (CID 175117649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).