(3-chloro-5-nitrophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride

C16H21Cl2N3O3 — CID 119999420

IUPAC(3-chloro-5-nitrophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride
SMILESCl.O=C(c1cc(Cl)cc([N+](=O)[O-])c1)N1CCC(C2CCCN2)CC1
InChIInChI=1S/C16H20ClN3O3.ClH/c17-13-8-12(9-14(10-13)20(22)23)16(21)19-6-3-11(4-7-19)15-2-1-5-18-15;/h8-11,15,18H,1-7H2;1H
InChIKeyFUDZBHOVJPLCEM-UHFFFAOYSA-N
MW374.27 g/mol
LogP3.27
Rot. Bonds3

About (3-chloro-5-nitrophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride

(3-chloro-5-nitrophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride (PubChem CID 119999420) has the molecular formula C16H21Cl2N3O3 and a molecular weight of 374.27 g/mol. Its IUPAC name is (3-chloro-5-nitrophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(3-chloro-5-nitrophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride
PubChem CID119999420
Molecular FormulaC16H21Cl2N3O3
Molecular Weight374.27 g/mol
Exact Mass373.10
IUPAC Name(3-chloro-5-nitrophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride
SMILESCl.O=C(c1cc(Cl)cc([N+](=O)[O-])c1)N1CCC(C2CCCN2)CC1
InChIInChI=1S/C16H20ClN3O3.ClH/c17-13-8-12(9-14(10-13)20(22)23)16(21)19-6-3-11(4-7-19)15-2-1-5-18-15;/h8-11,15,18H,1-7H2;1H
InChIKeyFUDZBHOVJPLCEM-UHFFFAOYSA-N
XLogP3.27
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.27
LogP ≤ 53.27
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

(4-nitro-1H-pyrrol-2-yl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63259688
[(3R)-3-aminopyrrolidin-1-yl]-(3-chloro-5-nitrophenyl)methanone;hydrochloride
CID 119409615
(5-nitro-1H-pyrrol-2-yl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63259074
[4-(aminomethyl)piperidin-1-yl]-(3-chloro-5-nitrophenyl)methanone
CID 81473722
(4-methyl-3-nitrophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 119999434
(3,4-dichlorophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63259023
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(3,5-dichlorophenyl)methanone
CID 102680250
(3-bromo-5-fluorophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride
CID 119999382
(4-bromo-3-chlorophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 81294449
2-(3-nitrophenyl)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)ethanone;hydrochloride
CID 119999431
(5-chloro-2-fluorophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63259160
(4-hydroxyphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63259419

Frequently Asked Questions

What is the IUPAC name of (3-chloro-5-nitrophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride?
The IUPAC name of (3-chloro-5-nitrophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride (CID 119999420) is (3-chloro-5-nitrophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride.
What is the SMILES notation for (3-chloro-5-nitrophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride?
The canonical SMILES for (3-chloro-5-nitrophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride is Cl.O=C(c1cc(Cl)cc([N+](=O)[O-])c1)N1CCC(C2CCCN2)CC1.
What is the InChIKey of (3-chloro-5-nitrophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride?
The InChIKey is FUDZBHOVJPLCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O3.ClH/c17-13-8-12(9-14(10-13)20(22)23)16(21)19-6-3-11(4-7-19)15-2-1-5-18-15;/h8-11,15,18H,1-7H2;1H.
What are the key properties of (3-chloro-5-nitrophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride?
(3-chloro-5-nitrophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride has a molecular weight of 374.27 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-5-nitrophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 119999420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).