(2-chloro-6-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone

C14H18ClN3O3 — CID 63659153

IUPAC(2-chloro-6-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
SMILESCNCC1CCN(C(=O)c2c(Cl)cccc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H18ClN3O3/c1-16-9-10-5-7-17(8-6-10)14(19)13-11(15)3-2-4-12(13)18(20)21/h2-4,10,16H,5-9H2,1H3
InChIKeyBCDBQOYVWDTUSK-UHFFFAOYSA-N
MW311.77 g/mol
LogP2.32
Rot. Bonds4

About (2-chloro-6-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone

(2-chloro-6-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone (PubChem CID 63659153) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is (2-chloro-6-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-6-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
PubChem CID63659153
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Name(2-chloro-6-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
SMILESCNCC1CCN(C(=O)c2c(Cl)cccc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H18ClN3O3/c1-16-9-10-5-7-17(8-6-10)14(19)13-11(15)3-2-4-12(13)18(20)21/h2-4,10,16H,5-9H2,1H3
InChIKeyBCDBQOYVWDTUSK-UHFFFAOYSA-N
XLogP2.32
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2-chloro-6-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 63658972
[4-(bromomethyl)piperidin-1-yl]-(2-chloro-6-nitrophenyl)methanone
CID 80677438
(2-chloro-6-nitrophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 115300102
[3-(2-bromoethyl)pyrrolidin-1-yl]-(2-chloro-6-nitrophenyl)methanone
CID 114801490
(3-bromo-4-methylpiperidin-1-yl)-(2-chloro-6-nitrophenyl)methanone
CID 102962282
(2-chloro-4-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119543750
1-[1-(2-chloro-6-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 119977694
[4-(methylaminomethyl)piperidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119545564
[4-(bromomethyl)piperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 80677628
(2-chloro-6-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 63659661
(3S)-1-(2-chloro-6-nitrobenzoyl)piperidine-3-carboxylic acid
CID 81120476
[4-(methylaminomethyl)piperidin-1-yl]-phenylmethanone
CID 22983162

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone?
The IUPAC name of (2-chloro-6-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone (CID 63659153) is (2-chloro-6-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (2-chloro-6-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone?
The canonical SMILES for (2-chloro-6-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone is CNCC1CCN(C(=O)c2c(Cl)cccc2[N+](=O)[O-])CC1.
What is the InChIKey of (2-chloro-6-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone?
The InChIKey is BCDBQOYVWDTUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c1-16-9-10-5-7-17(8-6-10)14(19)13-11(15)3-2-4-12(13)18(20)21/h2-4,10,16H,5-9H2,1H3.
What are the key properties of (2-chloro-6-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone?
(2-chloro-6-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone has a molecular weight of 311.77 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 63659153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).