(4-bromopiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone

C12H12BrClN2O3 — CID 80662676

IUPAC(4-bromopiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone
SMILESO=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CCC(Br)CC1
InChIInChI=1S/C12H12BrClN2O3/c13-8-3-5-15(6-4-8)12(17)10-7-9(14)1-2-11(10)16(18)19/h1-2,7-8H,3-6H2
InChIKeyANJYUNRWFAVWBY-UHFFFAOYSA-N
MW347.60 g/mol
LogP3.25
Rot. Bonds2

About (4-bromopiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone

(4-bromopiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone (PubChem CID 80662676) has the molecular formula C12H12BrClN2O3 and a molecular weight of 347.60 g/mol. Its IUPAC name is (4-bromopiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone.

Molecular Properties

Compound Name(4-bromopiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone
PubChem CID80662676
Molecular FormulaC12H12BrClN2O3
Molecular Weight347.60 g/mol
Exact Mass345.97
IUPAC Name(4-bromopiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone
SMILESO=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CCC(Br)CC1
InChIInChI=1S/C12H12BrClN2O3/c13-8-3-5-15(6-4-8)12(17)10-7-9(14)1-2-11(10)16(18)19/h1-2,7-8H,3-6H2
InChIKeyANJYUNRWFAVWBY-UHFFFAOYSA-N
XLogP3.25
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.60
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

(5-chloro-2-nitrophenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119560237
(5-chloro-2-nitrophenyl)-(4-methoxypiperidin-1-yl)methanone
CID 43216619
(5-chloro-2-nitrophenyl)-(4-cyclopropylpiperazin-1-yl)methanone
CID 61052709
(5-chloro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62917930
(5-chloro-2-nitrophenyl)-(4-methylazepan-1-yl)methanone
CID 62045948
(5-chloro-2-nitrophenyl)-piperazin-1-ylmethanone
CID 43088523
(3-chloro-4-methylpiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone
CID 102961536
(5-chloro-2-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900209
(5-chloro-2-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 43581677
(5-chloro-2-nitrophenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone
CID 121191876
(5-chloro-2-nitrophenyl)-[(3R)-3-methylpiperidin-1-yl]methanone
CID 1220180
(4-chloro-2-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 43391684

Frequently Asked Questions

What is the IUPAC name of (4-bromopiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone?
The IUPAC name of (4-bromopiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone (CID 80662676) is (4-bromopiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone.
What is the SMILES notation for (4-bromopiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone?
The canonical SMILES for (4-bromopiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone is O=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CCC(Br)CC1.
What is the InChIKey of (4-bromopiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone?
The InChIKey is ANJYUNRWFAVWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2O3/c13-8-3-5-15(6-4-8)12(17)10-7-9(14)1-2-11(10)16(18)19/h1-2,7-8H,3-6H2.
What are the key properties of (4-bromopiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone?
(4-bromopiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone has a molecular weight of 347.60 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromopiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone is sourced from PubChem (CID 80662676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).