(4-chloro-2-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride

C11H13Cl2N3O3 — CID 119400657

IUPAC(4-chloro-2-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride
SMILESCl.O=C(c1ccc(Cl)cc1[N+](=O)[O-])N1CCNCC1
InChIInChI=1S/C11H12ClN3O3.ClH/c12-8-1-2-9(10(7-8)15(17)18)11(16)14-5-3-13-4-6-14;/h1-2,7,13H,3-6H2;1H
InChIKeyWODCPQIRRLGBKJ-UHFFFAOYSA-N
MW306.15 g/mol
LogP1.72
Rot. Bonds2

About (4-chloro-2-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride

(4-chloro-2-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride (PubChem CID 119400657) has the molecular formula C11H13Cl2N3O3 and a molecular weight of 306.15 g/mol. Its IUPAC name is (4-chloro-2-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride.

Molecular Properties

Compound Name(4-chloro-2-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride
PubChem CID119400657
Molecular FormulaC11H13Cl2N3O3
Molecular Weight306.15 g/mol
Exact Mass305.03
IUPAC Name(4-chloro-2-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride
SMILESCl.O=C(c1ccc(Cl)cc1[N+](=O)[O-])N1CCNCC1
InChIInChI=1S/C11H12ClN3O3.ClH/c12-8-1-2-9(10(7-8)15(17)18)11(16)14-5-3-13-4-6-14;/h1-2,7,13H,3-6H2;1H
InChIKeyWODCPQIRRLGBKJ-UHFFFAOYSA-N
XLogP1.72
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.15
LogP ≤ 51.72
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-chloro-2-nitrophenyl)-piperazin-1-ylmethanone
CID 43088523
(4-chloro-2-nitrophenyl)-piperidin-1-ylmethanone
CID 874551
(4-chloro-2-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427493
(4-chloro-2-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 43391684
(4-chloro-2-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671006
(5-chloro-2-fluorophenyl)-piperazin-1-ylmethanone
CID 16769233
(4-chloro-2-nitrophenyl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 60579796
[(3S)-3-aminopyrrolidin-1-yl]-(4-chloro-2-nitrophenyl)methanone;hydrochloride
CID 119934218
(2-nitrophenyl)-piperazin-1-ylmethanone;piperazine
CID 174837455
[4-(4-chloro-2-nitrobenzoyl)piperazin-1-yl]-(furan-3-yl)methanone
CID 32530577
[4-(1-aminoethyl)piperidin-1-yl]-(4-chloro-2-nitrophenyl)methanone;hydrochloride
CID 119517342
(4-chloro-2-nitrophenyl)-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 27562395

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride?
The IUPAC name of (4-chloro-2-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride (CID 119400657) is (4-chloro-2-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride.
What is the SMILES notation for (4-chloro-2-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride?
The canonical SMILES for (4-chloro-2-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride is Cl.O=C(c1ccc(Cl)cc1[N+](=O)[O-])N1CCNCC1.
What is the InChIKey of (4-chloro-2-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride?
The InChIKey is WODCPQIRRLGBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O3.ClH/c12-8-1-2-9(10(7-8)15(17)18)11(16)14-5-3-13-4-6-14;/h1-2,7,13H,3-6H2;1H.
What are the key properties of (4-chloro-2-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride?
(4-chloro-2-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride has a molecular weight of 306.15 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride is sourced from PubChem (CID 119400657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).