[2-(3-chlorophenyl)piperazin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone;hydrochloride

C16H18Cl2N4O3 — CID 120802613

IUPAC[2-(3-chlorophenyl)piperazin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone;hydrochloride
SMILESCl.Cn1c(C(=O)N2CCNCC2c2cccc(Cl)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H17ClN4O3.ClH/c1-19-13(5-6-15(19)21(23)24)16(22)20-8-7-18-10-14(20)11-3-2-4-12(17)9-11;/h2-6,9,14,18H,7-8,10H2,1H3;1H
InChIKeyHWDRUGVBKIRWDL-UHFFFAOYSA-N
MW385.25 g/mol
LogP2.80
Rot. Bonds3

About [2-(3-chlorophenyl)piperazin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone;hydrochloride

[2-(3-chlorophenyl)piperazin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone;hydrochloride (PubChem CID 120802613) has the molecular formula C16H18Cl2N4O3 and a molecular weight of 385.25 g/mol. Its IUPAC name is [2-(3-chlorophenyl)piperazin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[2-(3-chlorophenyl)piperazin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone;hydrochloride
PubChem CID120802613
Molecular FormulaC16H18Cl2N4O3
Molecular Weight385.25 g/mol
Exact Mass384.08
IUPAC Name[2-(3-chlorophenyl)piperazin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone;hydrochloride
SMILESCl.Cn1c(C(=O)N2CCNCC2c2cccc(Cl)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H17ClN4O3.ClH/c1-19-13(5-6-15(19)21(23)24)16(22)20-8-7-18-10-14(20)11-3-2-4-12(17)9-11;/h2-6,9,14,18H,7-8,10H2,1H3;1H
InChIKeyHWDRUGVBKIRWDL-UHFFFAOYSA-N
XLogP2.80
TPSA80.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.25
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[2-(3-chlorophenyl)piperazin-1-yl]-(1-methylpyrrol-2-yl)methanone;hydrochloride
CID 120802183
[2-(3-chlorophenyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone;hydrochloride
CID 120801979
[2-(3-chlorophenyl)piperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone;hydrochloride
CID 120801969
[2-(3-chlorophenyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 120801994
[2-(3-chlorophenyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone;hydrochloride
CID 120803370
1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(3-nitrophenyl)ethanone
CID 120802848
[2-(3-chlorophenyl)piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 120802374
1-[4-[2-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]propan-1-one
CID 120802746
5-[2-(3-chlorophenyl)piperazine-1-carbonyl]thiophene-2-carboxamide;hydrochloride
CID 120802549
[2-(3-chlorophenyl)piperazin-1-yl]-pyrazin-2-ylmethanone;dihydrochloride
CID 120802029
7-bicyclo[4.1.0]heptanyl-[2-(3-chlorophenyl)piperazin-1-yl]methanone
CID 120803541
5-[2-(3-chlorophenyl)piperazine-1-carbonyl]-1-methylpyrimidine-2,4-dione
CID 120802342

Frequently Asked Questions

What is the IUPAC name of [2-(3-chlorophenyl)piperazin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone;hydrochloride?
The IUPAC name of [2-(3-chlorophenyl)piperazin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone;hydrochloride (CID 120802613) is [2-(3-chlorophenyl)piperazin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone;hydrochloride.
What is the SMILES notation for [2-(3-chlorophenyl)piperazin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone;hydrochloride?
The canonical SMILES for [2-(3-chlorophenyl)piperazin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone;hydrochloride is Cl.Cn1c(C(=O)N2CCNCC2c2cccc(Cl)c2)ccc1[N+](=O)[O-].
What is the InChIKey of [2-(3-chlorophenyl)piperazin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone;hydrochloride?
The InChIKey is HWDRUGVBKIRWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O3.ClH/c1-19-13(5-6-15(19)21(23)24)16(22)20-8-7-18-10-14(20)11-3-2-4-12(17)9-11;/h2-6,9,14,18H,7-8,10H2,1H3;1H.
What are the key properties of [2-(3-chlorophenyl)piperazin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone;hydrochloride?
[2-(3-chlorophenyl)piperazin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone;hydrochloride has a molecular weight of 385.25 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chlorophenyl)piperazin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone;hydrochloride is sourced from PubChem (CID 120802613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).