(3-bromo-4-methylpiperidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone

C14H17BrN2O4 — CID 102962370

IUPAC(3-bromo-4-methylpiperidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone
SMILESCOc1cc([N+](=O)[O-])ccc1C(=O)N1CCC(C)C(Br)C1
InChIInChI=1S/C14H17BrN2O4/c1-9-5-6-16(8-12(9)15)14(18)11-4-3-10(17(19)20)7-13(11)21-2/h3-4,7,9,12H,5-6,8H2,1-2H3
InChIKeyAQTLYYYLWLKDFY-UHFFFAOYSA-N
MW357.20 g/mol
LogP2.85
Rot. Bonds3

About (3-bromo-4-methylpiperidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone

(3-bromo-4-methylpiperidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone (PubChem CID 102962370) has the molecular formula C14H17BrN2O4 and a molecular weight of 357.20 g/mol. Its IUPAC name is (3-bromo-4-methylpiperidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone.

Molecular Properties

Compound Name(3-bromo-4-methylpiperidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone
PubChem CID102962370
Molecular FormulaC14H17BrN2O4
Molecular Weight357.20 g/mol
Exact Mass356.04
IUPAC Name(3-bromo-4-methylpiperidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone
SMILESCOc1cc([N+](=O)[O-])ccc1C(=O)N1CCC(C)C(Br)C1
InChIInChI=1S/C14H17BrN2O4/c1-9-5-6-16(8-12(9)15)14(18)11-4-3-10(17(19)20)7-13(11)21-2/h3-4,7,9,12H,5-6,8H2,1-2H3
InChIKeyAQTLYYYLWLKDFY-UHFFFAOYSA-N
XLogP2.85
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-hydroxy-3-methylpiperidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone
CID 114680210
[3-(bromomethyl)pyrrolidin-1-yl]-(2-methoxy-4-nitrophenyl)methanone
CID 104784767
[3-(chloromethyl)pyrrolidin-1-yl]-(2-methoxy-4-nitrophenyl)methanone
CID 104784734
(2-methoxy-4-nitrophenyl)-piperidin-1-ylmethanone
CID 68540547
[2-(hydroxymethyl)morpholin-4-yl]-(2-methoxy-4-nitrophenyl)methanone
CID 104783712
[2-(chloromethyl)morpholin-4-yl]-(2-methoxy-4-nitrophenyl)methanone
CID 104784771
(3-hydroxypiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
CID 43393878
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone
CID 115746486
(3-hydroxy-3-methylpyrrolidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone
CID 103357512
[2-(bromomethyl)pyrrolidin-1-yl]-(2-methoxy-4-nitrophenyl)methanone
CID 104784759
(2-methoxy-5-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119542171
(2-chloro-4-nitrophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 62642294

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methylpiperidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone?
The IUPAC name of (3-bromo-4-methylpiperidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone (CID 102962370) is (3-bromo-4-methylpiperidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone.
What is the SMILES notation for (3-bromo-4-methylpiperidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone?
The canonical SMILES for (3-bromo-4-methylpiperidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone is COc1cc([N+](=O)[O-])ccc1C(=O)N1CCC(C)C(Br)C1.
What is the InChIKey of (3-bromo-4-methylpiperidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone?
The InChIKey is AQTLYYYLWLKDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O4/c1-9-5-6-16(8-12(9)15)14(18)11-4-3-10(17(19)20)7-13(11)21-2/h3-4,7,9,12H,5-6,8H2,1-2H3.
What are the key properties of (3-bromo-4-methylpiperidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone?
(3-bromo-4-methylpiperidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone has a molecular weight of 357.20 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methylpiperidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone is sourced from PubChem (CID 102962370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).