(5-chloro-2-nitrophenyl)-[(3R)-3-methylpiperidin-1-yl]methanone

C13H15ClN2O3 — CID 1220180

IUPAC(5-chloro-2-nitrophenyl)-[(3R)-3-methylpiperidin-1-yl]methanone
SMILESC[C@@H]1CCCN(C(=O)c2cc(Cl)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C13H15ClN2O3/c1-9-3-2-6-15(8-9)13(17)11-7-10(14)4-5-12(11)16(18)19/h4-5,7,9H,2-3,6,8H2,1H3/t9-/m1/s1
InChIKeyYRCYPHKIAUZZNY-SECBINFHSA-N
MW282.73 g/mol
LogP3.12
Rot. Bonds2

About (5-chloro-2-nitrophenyl)-[(3R)-3-methylpiperidin-1-yl]methanone

(5-chloro-2-nitrophenyl)-[(3R)-3-methylpiperidin-1-yl]methanone (PubChem CID 1220180) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is (5-chloro-2-nitrophenyl)-[(3R)-3-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-nitrophenyl)-[(3R)-3-methylpiperidin-1-yl]methanone
PubChem CID1220180
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC Name(5-chloro-2-nitrophenyl)-[(3R)-3-methylpiperidin-1-yl]methanone
SMILESC[C@@H]1CCCN(C(=O)c2cc(Cl)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C13H15ClN2O3/c1-9-3-2-6-15(8-9)13(17)11-7-10(14)4-5-12(11)16(18)19/h4-5,7,9H,2-3,6,8H2,1H3/t9-/m1/s1
InChIKeyYRCYPHKIAUZZNY-SECBINFHSA-N
XLogP3.12
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 ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-chloro-2-nitrophenyl)-(4-methylazepan-1-yl)methanone
CID 62045948
(5-chloro-2-nitrophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62974499
(5-chloro-2-fluorophenyl)-(3-methylpiperidin-1-yl)methanone
CID 60674863
(3-chloro-4-methylpiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone
CID 102961536
(5-chloro-2-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900209
(5-chloro-2-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61204730
(5-chloro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62917930
(5-chloro-2-nitrophenyl)-(2-methylthiomorpholin-4-yl)methanone
CID 115611698
(5-chloro-2-nitrophenyl)-(3-methoxy-4-methylpiperidin-1-yl)methanone
CID 102677692
(5-chloro-2-nitrophenyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone
CID 63634656
(5-chloro-2-nitrophenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119560237
(4-bromopiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone
CID 80662676

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-nitrophenyl)-[(3R)-3-methylpiperidin-1-yl]methanone?
The IUPAC name of (5-chloro-2-nitrophenyl)-[(3R)-3-methylpiperidin-1-yl]methanone (CID 1220180) is (5-chloro-2-nitrophenyl)-[(3R)-3-methylpiperidin-1-yl]methanone.
What is the SMILES notation for (5-chloro-2-nitrophenyl)-[(3R)-3-methylpiperidin-1-yl]methanone?
The canonical SMILES for (5-chloro-2-nitrophenyl)-[(3R)-3-methylpiperidin-1-yl]methanone is C[C@@H]1CCCN(C(=O)c2cc(Cl)ccc2[N+](=O)[O-])C1.
What is the InChIKey of (5-chloro-2-nitrophenyl)-[(3R)-3-methylpiperidin-1-yl]methanone?
The InChIKey is YRCYPHKIAUZZNY-SECBINFHSA-N. The full InChI is InChI=1S/C13H15ClN2O3/c1-9-3-2-6-15(8-9)13(17)11-7-10(14)4-5-12(11)16(18)19/h4-5,7,9H,2-3,6,8H2,1H3/t9-/m1/s1.
What are the key properties of (5-chloro-2-nitrophenyl)-[(3R)-3-methylpiperidin-1-yl]methanone?
(5-chloro-2-nitrophenyl)-[(3R)-3-methylpiperidin-1-yl]methanone has a molecular weight of 282.73 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-nitrophenyl)-[(3R)-3-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 1220180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).