(5-chloro-2-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone

C14H18ClN3O3 — CID 61204730

IUPAC(5-chloro-2-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
SMILESCNCC1CCCN(C(=O)c2cc(Cl)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C14H18ClN3O3/c1-16-8-10-3-2-6-17(9-10)14(19)12-7-11(15)4-5-13(12)18(20)21/h4-5,7,10,16H,2-3,6,8-9H2,1H3
InChIKeyUXFCJBZTHJKNIJ-UHFFFAOYSA-N
MW311.77 g/mol
LogP2.32
Rot. Bonds4

About (5-chloro-2-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone

(5-chloro-2-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone (PubChem CID 61204730) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is (5-chloro-2-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
PubChem CID61204730
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Name(5-chloro-2-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
SMILESCNCC1CCCN(C(=O)c2cc(Cl)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C14H18ClN3O3/c1-16-8-10-3-2-6-17(9-10)14(19)12-7-11(15)4-5-13(12)18(20)21/h4-5,7,10,16H,2-3,6,8-9H2,1H3
InChIKeyUXFCJBZTHJKNIJ-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

(5-fluoro-2-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61206549
(5-chloro-2-nitrophenyl)-[(3R)-3-methylpiperidin-1-yl]methanone
CID 1220180
(4-chloro-2-hydroxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61204723
(2-chloro-4-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119395857
(4-chloro-2-fluorophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119395341
[3-(methylaminomethyl)piperidin-1-yl]-(2-methyl-3-nitrophenyl)methanone;hydrochloride
CID 119395271
[3-(methylaminomethyl)pyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone;hydrochloride
CID 119540620
(2-chloro-6-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 63658972
(5-chloro-2-nitrophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62974499
(5-chloro-2-nitrophenyl)-(4-methylazepan-1-yl)methanone
CID 62045948
(5-chloro-2-nitrophenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119560237
[5-chloro-2-(2-methoxyethoxy)phenyl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone
CID 124686339

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone?
The IUPAC name of (5-chloro-2-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone (CID 61204730) is (5-chloro-2-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (5-chloro-2-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone?
The canonical SMILES for (5-chloro-2-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone is CNCC1CCCN(C(=O)c2cc(Cl)ccc2[N+](=O)[O-])C1.
What is the InChIKey of (5-chloro-2-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone?
The InChIKey is UXFCJBZTHJKNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c1-16-8-10-3-2-6-17(9-10)14(19)12-7-11(15)4-5-13(12)18(20)21/h4-5,7,10,16H,2-3,6,8-9H2,1H3.
What are the key properties of (5-chloro-2-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone?
(5-chloro-2-nitrophenyl)-[3-(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 (5-chloro-2-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 61204730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).