(3-chloropiperidin-1-yl)-(5-methyl-2-nitrophenyl)methanone

C13H15ClN2O3 — CID 65460845

IUPAC(3-chloropiperidin-1-yl)-(5-methyl-2-nitrophenyl)methanone
SMILESCc1ccc([N+](=O)[O-])c(C(=O)N2CCCC(Cl)C2)c1
InChIInChI=1S/C13H15ClN2O3/c1-9-4-5-12(16(18)19)11(7-9)13(17)15-6-2-3-10(14)8-15/h4-5,7,10H,2-3,6,8H2,1H3
InChIKeyKSBPQAYNNYZQKE-UHFFFAOYSA-N
MW282.73 g/mol
LogP2.75
Rot. Bonds2

About (3-chloropiperidin-1-yl)-(5-methyl-2-nitrophenyl)methanone

(3-chloropiperidin-1-yl)-(5-methyl-2-nitrophenyl)methanone (PubChem CID 65460845) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is (3-chloropiperidin-1-yl)-(5-methyl-2-nitrophenyl)methanone.

Molecular Properties

Compound Name(3-chloropiperidin-1-yl)-(5-methyl-2-nitrophenyl)methanone
PubChem CID65460845
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC Name(3-chloropiperidin-1-yl)-(5-methyl-2-nitrophenyl)methanone
SMILESCc1ccc([N+](=O)[O-])c(C(=O)N2CCCC(Cl)C2)c1
InChIInChI=1S/C13H15ClN2O3/c1-9-4-5-12(16(18)19)11(7-9)13(17)15-6-2-3-10(14)8-15/h4-5,7,10H,2-3,6,8H2,1H3
InChIKeyKSBPQAYNNYZQKE-UHFFFAOYSA-N
XLogP2.75
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 52.75
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-methyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 65463039
(3-chloropiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 63393046
[3-(2-hydroxyethyl)piperidin-1-yl]-(5-methyl-2-nitrophenyl)methanone
CID 65463040
(5-chloro-2-nitrophenyl)-[(3R)-3-methylpiperidin-1-yl]methanone
CID 1220180
N-(2-aminoethyl)-1-(5-methyl-2-nitrobenzoyl)piperidine-3-carboxamide
CID 119480572
(3-chloropyrrolidin-1-yl)-(2-hydroxy-5-methylphenyl)methanone
CID 63398431
[4-(2-chloroethyl)piperazin-1-yl]-(5-methyl-2-nitrophenyl)methanone
CID 65460843
1-[1-(5-methyl-2-nitrobenzoyl)pyrrolidin-2-yl]propan-2-one
CID 79538782
2-[1-(5-methyl-2-nitrobenzoyl)pyrrolidin-2-yl]acetic acid
CID 65460813
(3-chloro-4-methylpiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone
CID 102961536
(5-chloro-2-nitrophenyl)-(4-methylazepan-1-yl)methanone
CID 62045948
(5-chloro-2-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61204730

Frequently Asked Questions

What is the IUPAC name of (3-chloropiperidin-1-yl)-(5-methyl-2-nitrophenyl)methanone?
The IUPAC name of (3-chloropiperidin-1-yl)-(5-methyl-2-nitrophenyl)methanone (CID 65460845) is (3-chloropiperidin-1-yl)-(5-methyl-2-nitrophenyl)methanone.
What is the SMILES notation for (3-chloropiperidin-1-yl)-(5-methyl-2-nitrophenyl)methanone?
The canonical SMILES for (3-chloropiperidin-1-yl)-(5-methyl-2-nitrophenyl)methanone is Cc1ccc([N+](=O)[O-])c(C(=O)N2CCCC(Cl)C2)c1.
What is the InChIKey of (3-chloropiperidin-1-yl)-(5-methyl-2-nitrophenyl)methanone?
The InChIKey is KSBPQAYNNYZQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3/c1-9-4-5-12(16(18)19)11(7-9)13(17)15-6-2-3-10(14)8-15/h4-5,7,10H,2-3,6,8H2,1H3.
What are the key properties of (3-chloropiperidin-1-yl)-(5-methyl-2-nitrophenyl)methanone?
(3-chloropiperidin-1-yl)-(5-methyl-2-nitrophenyl)methanone has a molecular weight of 282.73 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloropiperidin-1-yl)-(5-methyl-2-nitrophenyl)methanone is sourced from PubChem (CID 65460845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).