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

C12H12BrClN2O3 — CID 80661359

IUPAC(3-bromopiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone
SMILESO=C(c1ccc(Cl)cc1[N+](=O)[O-])N1CCCC(Br)C1
InChIInChI=1S/C12H12BrClN2O3/c13-8-2-1-5-15(7-8)12(17)10-4-3-9(14)6-11(10)16(18)19/h3-4,6,8H,1-2,5,7H2
InChIKeyVXCGVSHHILPWHD-UHFFFAOYSA-N
MW347.60 g/mol
LogP3.25
Rot. Bonds2

About (3-bromopiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone

(3-bromopiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone (PubChem CID 80661359) has the molecular formula C12H12BrClN2O3 and a molecular weight of 347.60 g/mol. Its IUPAC name is (3-bromopiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone.

Molecular Properties

Compound Name(3-bromopiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone
PubChem CID80661359
Molecular FormulaC12H12BrClN2O3
Molecular Weight347.60 g/mol
Exact Mass345.97
IUPAC Name(3-bromopiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone
SMILESO=C(c1ccc(Cl)cc1[N+](=O)[O-])N1CCCC(Br)C1
InChIInChI=1S/C12H12BrClN2O3/c13-8-2-1-5-15(7-8)12(17)10-4-3-9(14)6-11(10)16(18)19/h3-4,6,8H,1-2,5,7H2
InChIKeyVXCGVSHHILPWHD-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

(4-chloro-2-nitrophenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224582
(3-bromopiperidin-1-yl)-(2-nitrophenyl)methanone
CID 80660570
(4-chloro-2-nitrophenyl)-piperidin-1-ylmethanone
CID 874551
(4-bromo-3-methylpiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone
CID 114683265
[(3S)-3-aminopyrrolidin-1-yl]-(4-chloro-2-nitrophenyl)methanone;hydrochloride
CID 119934218
(4-chloro-2-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671006
(4-chloro-2-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 43391684
(5-chloro-2-nitrophenyl)-[(3R)-3-methylpiperidin-1-yl]methanone
CID 1220180
(4-chloro-2-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427493
(4-chloro-2-nitrophenyl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 60579796
(4-bromopiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone
CID 80662676
(3-bromopyrrolidin-1-yl)-(4,5-difluoro-2-nitrophenyl)methanone
CID 80677792

Frequently Asked Questions

What is the IUPAC name of (3-bromopiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone?
The IUPAC name of (3-bromopiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone (CID 80661359) is (3-bromopiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone.
What is the SMILES notation for (3-bromopiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone?
The canonical SMILES for (3-bromopiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone is O=C(c1ccc(Cl)cc1[N+](=O)[O-])N1CCCC(Br)C1.
What is the InChIKey of (3-bromopiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone?
The InChIKey is VXCGVSHHILPWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2O3/c13-8-2-1-5-15(7-8)12(17)10-4-3-9(14)6-11(10)16(18)19/h3-4,6,8H,1-2,5,7H2.
What are the key properties of (3-bromopiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone?
(3-bromopiperidin-1-yl)-(4-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 (3-bromopiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone is sourced from PubChem (CID 80661359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).