1-(4-chloro-3-nitrophenyl)-4-propylpiperazine

C13H18ClN3O2 — CID 22345152

IUPAC1-(4-chloro-3-nitrophenyl)-4-propylpiperazine
SMILESCCCN1CCN(c2ccc(Cl)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H18ClN3O2/c1-2-5-15-6-8-16(9-7-15)11-3-4-12(14)13(10-11)17(18)19/h3-4,10H,2,5-9H2,1H3
InChIKeyZMWYXHKBARSVBJ-UHFFFAOYSA-N
MW283.76 g/mol
LogP2.78
Rot. Bonds4

About 1-(4-chloro-3-nitrophenyl)-4-propylpiperazine

1-(4-chloro-3-nitrophenyl)-4-propylpiperazine (PubChem CID 22345152) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is 1-(4-chloro-3-nitrophenyl)-4-propylpiperazine.

Molecular Properties

Compound Name1-(4-chloro-3-nitrophenyl)-4-propylpiperazine
PubChem CID22345152
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC Name1-(4-chloro-3-nitrophenyl)-4-propylpiperazine
SMILESCCCN1CCN(c2ccc(Cl)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H18ClN3O2/c1-2-5-15-6-8-16(9-7-15)11-3-4-12(14)13(10-11)17(18)19/h3-4,10H,2,5-9H2,1H3
InChIKeyZMWYXHKBARSVBJ-UHFFFAOYSA-N
XLogP2.78
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 52.78
H-Bond Donors ≤ 50
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

1-(4-chloro-3-nitrophenyl)piperazine
CID 4738747
1-(3-methylsulfonyl-4-nitrophenyl)-4-propyl-1,4-diazepane
CID 133401780
4-(4-ethylpiperazin-1-yl)-2-nitrobenzoic acid;hydrochloride
CID 129186311
5-(4-ethylpiperazin-1-yl)-2-nitroaniline
CID 59845904
(3-chloro-4-nitrophenyl)-(4-propylpiperazin-1-yl)methanone
CID 82775240
4-[4-(2-methoxyethyl)piperazin-1-yl]-2-nitrobenzaldehyde
CID 86628216
4-(4-methylpiperazin-1-yl)-2-nitroaniline
CID 58160172
1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-4-propylpiperazine
CID 4822749
5-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2-nitrophenol
CID 71165211
1-(4-methyl-3-nitrophenyl)-4-prop-2-enylpiperazine
CID 22345192
N-benzyl-5-(4-butylpiperazin-1-yl)-2-nitroaniline
CID 11660675
4-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitrobenzenesulfonamide
CID 155680865

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-nitrophenyl)-4-propylpiperazine?
The IUPAC name of 1-(4-chloro-3-nitrophenyl)-4-propylpiperazine (CID 22345152) is 1-(4-chloro-3-nitrophenyl)-4-propylpiperazine.
What is the SMILES notation for 1-(4-chloro-3-nitrophenyl)-4-propylpiperazine?
The canonical SMILES for 1-(4-chloro-3-nitrophenyl)-4-propylpiperazine is CCCN1CCN(c2ccc(Cl)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-(4-chloro-3-nitrophenyl)-4-propylpiperazine?
The InChIKey is ZMWYXHKBARSVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2/c1-2-5-15-6-8-16(9-7-15)11-3-4-12(14)13(10-11)17(18)19/h3-4,10H,2,5-9H2,1H3.
What are the key properties of 1-(4-chloro-3-nitrophenyl)-4-propylpiperazine?
1-(4-chloro-3-nitrophenyl)-4-propylpiperazine has a molecular weight of 283.76 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-nitrophenyl)-4-propylpiperazine is sourced from PubChem (CID 22345152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).