1-(3-chlorophenyl)-4-(1-nitropropan-2-yl)piperazine

C13H18ClN3O2 — CID 134119458

IUPAC1-(3-chlorophenyl)-4-(1-nitropropan-2-yl)piperazine
SMILESCC(C[N+](=O)[O-])N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C13H18ClN3O2/c1-11(10-17(18)19)15-5-7-16(8-6-15)13-4-2-3-12(14)9-13/h2-4,9,11H,5-8,10H2,1H3
InChIKeyVPWVKRFBBSBLRA-UHFFFAOYSA-N
MW283.76 g/mol
LogP2.13
Rot. Bonds4

About 1-(3-chlorophenyl)-4-(1-nitropropan-2-yl)piperazine

1-(3-chlorophenyl)-4-(1-nitropropan-2-yl)piperazine (PubChem CID 134119458) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-(1-nitropropan-2-yl)piperazine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-(1-nitropropan-2-yl)piperazine
PubChem CID134119458
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC Name1-(3-chlorophenyl)-4-(1-nitropropan-2-yl)piperazine
SMILESCC(C[N+](=O)[O-])N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C13H18ClN3O2/c1-11(10-17(18)19)15-5-7-16(8-6-15)13-4-2-3-12(14)9-13/h2-4,9,11H,5-8,10H2,1H3
InChIKeyVPWVKRFBBSBLRA-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
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

2-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylpropan-1-amine
CID 55069987
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol
CID 39357220
2-[4-(3-chlorophenyl)piperazin-1-yl]-N,N-di(propan-2-yl)propanamide
CID 55430489
(2S)-2-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methoxyphenyl)ethanamine
CID 9161262
(2R)-2-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methoxyphenyl)ethanamine
CID 9161266
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-sulfanylpropan-1-one
CID 107020823
(2R)-2-[4-(3-chlorophenyl)piperazin-1-yl]-2-phenylethanamine
CID 9161222
4-(3-chlorophenyl)-N-[2-(4-ethylpiperazin-1-yl)propyl]-N'-methylpiperazine-1-carboximidamide
CID 111186741
1-(3-chlorophenyl)azonane
CID 145391535
[4-(3-chlorophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone
CID 739922
(2S)-2-[4-(3-chlorophenyl)piperazin-1-yl]-1-morpholin-4-ylpropan-1-one
CID 92984644
(3-chlorophenyl)-[4-[3-(2-methylpropylamino)-4-nitrophenyl]piperazin-1-yl]methanone
CID 7342325

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4-(1-nitropropan-2-yl)piperazine?
The IUPAC name of 1-(3-chlorophenyl)-4-(1-nitropropan-2-yl)piperazine (CID 134119458) is 1-(3-chlorophenyl)-4-(1-nitropropan-2-yl)piperazine.
What is the SMILES notation for 1-(3-chlorophenyl)-4-(1-nitropropan-2-yl)piperazine?
The canonical SMILES for 1-(3-chlorophenyl)-4-(1-nitropropan-2-yl)piperazine is CC(C[N+](=O)[O-])N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-(3-chlorophenyl)-4-(1-nitropropan-2-yl)piperazine?
The InChIKey is VPWVKRFBBSBLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2/c1-11(10-17(18)19)15-5-7-16(8-6-15)13-4-2-3-12(14)9-13/h2-4,9,11H,5-8,10H2,1H3.
What are the key properties of 1-(3-chlorophenyl)-4-(1-nitropropan-2-yl)piperazine?
1-(3-chlorophenyl)-4-(1-nitropropan-2-yl)piperazine has a molecular weight of 283.76 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-4-(1-nitropropan-2-yl)piperazine is sourced from PubChem (CID 134119458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).