(4-chloro-2-nitrophenyl)-piperidin-1-ylmethanone

C12H13ClN2O3 — CID 874551

IUPAC(4-chloro-2-nitrophenyl)-piperidin-1-ylmethanone
SMILESO=C(c1ccc(Cl)cc1[N+](=O)[O-])N1CCCCC1
InChIInChI=1S/C12H13ClN2O3/c13-9-4-5-10(11(8-9)15(17)18)12(16)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7H2
InChIKeyRBXLAOIUNBOLIY-UHFFFAOYSA-N
MW268.70 g/mol
LogP2.87
Rot. Bonds2

About (4-chloro-2-nitrophenyl)-piperidin-1-ylmethanone

(4-chloro-2-nitrophenyl)-piperidin-1-ylmethanone (PubChem CID 874551) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is (4-chloro-2-nitrophenyl)-piperidin-1-ylmethanone.

Molecular Properties

Compound Name(4-chloro-2-nitrophenyl)-piperidin-1-ylmethanone
PubChem CID874551
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC Name(4-chloro-2-nitrophenyl)-piperidin-1-ylmethanone
SMILESO=C(c1ccc(Cl)cc1[N+](=O)[O-])N1CCCCC1
InChIInChI=1S/C12H13ClN2O3/c13-9-4-5-10(11(8-9)15(17)18)12(16)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7H2
InChIKeyRBXLAOIUNBOLIY-UHFFFAOYSA-N
XLogP2.87
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-chloro-2-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119400657
(4-chloro-2-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 43391684
(4-chloro-2-nitrophenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224582
azepan-1-yl-(4-fluoro-2-nitrophenyl)methanone
CID 115692646
(4-chloro-2-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671006
(3-bromopiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone
CID 80661359
(4-chloro-2-nitrophenyl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 60579796
[4-(4-chloro-2-nitrobenzoyl)piperazin-1-yl]-(furan-3-yl)methanone
CID 32530577
[(3S)-3-aminopyrrolidin-1-yl]-(4-chloro-2-nitrophenyl)methanone;hydrochloride
CID 119934218
azepan-1-yl-(5-chloro-2-fluorophenyl)methanone
CID 60675642
[4-(1-aminoethyl)piperidin-1-yl]-(4-chloro-2-nitrophenyl)methanone;hydrochloride
CID 119517342
(4-chloro-2-nitrophenyl)-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methanone
CID 46579760

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-nitrophenyl)-piperidin-1-ylmethanone?
The IUPAC name of (4-chloro-2-nitrophenyl)-piperidin-1-ylmethanone (CID 874551) is (4-chloro-2-nitrophenyl)-piperidin-1-ylmethanone.
What is the SMILES notation for (4-chloro-2-nitrophenyl)-piperidin-1-ylmethanone?
The canonical SMILES for (4-chloro-2-nitrophenyl)-piperidin-1-ylmethanone is O=C(c1ccc(Cl)cc1[N+](=O)[O-])N1CCCCC1.
What is the InChIKey of (4-chloro-2-nitrophenyl)-piperidin-1-ylmethanone?
The InChIKey is RBXLAOIUNBOLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3/c13-9-4-5-10(11(8-9)15(17)18)12(16)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7H2.
What are the key properties of (4-chloro-2-nitrophenyl)-piperidin-1-ylmethanone?
(4-chloro-2-nitrophenyl)-piperidin-1-ylmethanone has a molecular weight of 268.70 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-nitrophenyl)-piperidin-1-ylmethanone is sourced from PubChem (CID 874551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).