(3-chloro-4-nitrophenyl)-(3,3-dimethylpiperidin-1-yl)methanone

C14H17ClN2O3 — CID 82780227

IUPAC(3-chloro-4-nitrophenyl)-(3,3-dimethylpiperidin-1-yl)methanone
SMILESCC1(C)CCCN(C(=O)c2ccc([N+](=O)[O-])c(Cl)c2)C1
InChIInChI=1S/C14H17ClN2O3/c1-14(2)6-3-7-16(9-14)13(18)10-4-5-12(17(19)20)11(15)8-10/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeySARAOIJSJOLJND-UHFFFAOYSA-N
MW296.75 g/mol
LogP3.51
Rot. Bonds2

About (3-chloro-4-nitrophenyl)-(3,3-dimethylpiperidin-1-yl)methanone

(3-chloro-4-nitrophenyl)-(3,3-dimethylpiperidin-1-yl)methanone (PubChem CID 82780227) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is (3-chloro-4-nitrophenyl)-(3,3-dimethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(3-chloro-4-nitrophenyl)-(3,3-dimethylpiperidin-1-yl)methanone
PubChem CID82780227
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Name(3-chloro-4-nitrophenyl)-(3,3-dimethylpiperidin-1-yl)methanone
SMILESCC1(C)CCCN(C(=O)c2ccc([N+](=O)[O-])c(Cl)c2)C1
InChIInChI=1S/C14H17ClN2O3/c1-14(2)6-3-7-16(9-14)13(18)10-4-5-12(17(19)20)11(15)8-10/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeySARAOIJSJOLJND-UHFFFAOYSA-N
XLogP3.51
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 53.51
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

(3-chloro-4-nitrophenyl)-(2,2-dimethylmorpholin-4-yl)methanone
CID 82781380
(3-chloro-4-nitrophenyl)-(1,4-oxazepan-4-yl)methanone
CID 82780556
(3,3-dimethylpiperidin-1-yl)-(5-hydroxy-2-nitrophenyl)methanone
CID 102741873
(3-chloro-4-nitrophenyl)-[(2R)-2-methylmorpholin-4-yl]methanone
CID 97329067
(2,3-dichloro-5-nitrophenyl)-(3,3-dimethylpiperidin-1-yl)methanone
CID 107188936
N-[2-chloro-4-(3,3-dimethylpiperidine-1-carbonyl)phenyl]methanesulfonamide
CID 92680658
(3-chloro-4-nitrophenyl)-(4-propylpiperazin-1-yl)methanone
CID 82775240
(3-chloro-4-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900747
(3-chloro-4-nitrophenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 106835760
(3-chloro-4-nitrophenyl)-(3,3-dimethylmorpholin-4-yl)methanone
CID 82781748
(4-amino-3-nitrophenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107394866
(3-hydroxy-3-methylpiperidin-1-yl)-(4-methoxy-3-nitrophenyl)methanone
CID 115874362

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-nitrophenyl)-(3,3-dimethylpiperidin-1-yl)methanone?
The IUPAC name of (3-chloro-4-nitrophenyl)-(3,3-dimethylpiperidin-1-yl)methanone (CID 82780227) is (3-chloro-4-nitrophenyl)-(3,3-dimethylpiperidin-1-yl)methanone.
What is the SMILES notation for (3-chloro-4-nitrophenyl)-(3,3-dimethylpiperidin-1-yl)methanone?
The canonical SMILES for (3-chloro-4-nitrophenyl)-(3,3-dimethylpiperidin-1-yl)methanone is CC1(C)CCCN(C(=O)c2ccc([N+](=O)[O-])c(Cl)c2)C1.
What is the InChIKey of (3-chloro-4-nitrophenyl)-(3,3-dimethylpiperidin-1-yl)methanone?
The InChIKey is SARAOIJSJOLJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c1-14(2)6-3-7-16(9-14)13(18)10-4-5-12(17(19)20)11(15)8-10/h4-5,8H,3,6-7,9H2,1-2H3.
What are the key properties of (3-chloro-4-nitrophenyl)-(3,3-dimethylpiperidin-1-yl)methanone?
(3-chloro-4-nitrophenyl)-(3,3-dimethylpiperidin-1-yl)methanone has a molecular weight of 296.75 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-nitrophenyl)-(3,3-dimethylpiperidin-1-yl)methanone is sourced from PubChem (CID 82780227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).