1-[(S)-cyclopropyl-(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine;dihydrochloride

C15H21Cl2N3O4 — CID 171279567

IUPAC1-[(S)-cyclopropyl-(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1cc2c(cc1[C@H](C1CC1)N1CCNCC1)OCO2
InChIInChI=1S/C15H19N3O4.2ClH/c19-18(20)12-8-14-13(21-9-22-14)7-11(12)15(10-1-2-10)17-5-3-16-4-6-17;;/h7-8,10,15-16H,1-6,9H2;2*1H/t15-;;/m0../s1
InChIKeyOBKBBDJBNSKTAK-CKUXDGONSA-N
MW378.26 g/mol
LogP2.52
Rot. Bonds4

About 1-[(S)-cyclopropyl-(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine;dihydrochloride

1-[(S)-cyclopropyl-(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine;dihydrochloride (PubChem CID 171279567) has the molecular formula C15H21Cl2N3O4 and a molecular weight of 378.26 g/mol. Its IUPAC name is 1-[(S)-cyclopropyl-(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(S)-cyclopropyl-(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine;dihydrochloride
PubChem CID171279567
Molecular FormulaC15H21Cl2N3O4
Molecular Weight378.26 g/mol
Exact Mass377.09
IUPAC Name1-[(S)-cyclopropyl-(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1cc2c(cc1[C@H](C1CC1)N1CCNCC1)OCO2
InChIInChI=1S/C15H19N3O4.2ClH/c19-18(20)12-8-14-13(21-9-22-14)7-11(12)15(10-1-2-10)17-5-3-16-4-6-17;;/h7-8,10,15-16H,1-6,9H2;2*1H/t15-;;/m0../s1
InChIKeyOBKBBDJBNSKTAK-CKUXDGONSA-N
XLogP2.52
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.26
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(R)-cyclopentyl-(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine
CID 171292192
1-[(1R)-2,2-dimethyl-1-(6-nitro-1,3-benzodioxol-5-yl)propyl]piperazine;dihydrochloride
CID 171292209
1-[(S)-(5-chloro-2-nitrophenyl)-cyclopropylmethyl]piperazine;dihydrochloride
CID 171278399
1-[(1R)-2,2,2-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)ethyl]piperazine;dihydrochloride
CID 171279559
1-[(R)-cyclopropyl-(2-nitrophenyl)methyl]piperazine;dihydrochloride
CID 171285255
1-[(1S)-4,4,4-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)butyl]piperazine;dihydrochloride
CID 171302861
1-[(R)-cyclopropyl-(2-nitrophenyl)methyl]piperazine
CID 171285254
1-[(R)-(6-chloro-1,3-benzodioxol-5-yl)-cyclobutylmethyl]piperazine;dihydrochloride
CID 171296062
1-[(R)-(6-bromo-1,3-benzodioxol-5-yl)-cyclopentylmethyl]piperazine;dihydrochloride
CID 171294905
1-[(S)-cyclobutyl-(4,5-dimethoxy-2-nitrophenyl)methyl]piperazine
CID 171282438
1-[(R)-(5-chloro-2-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171291034
1-[(R)-(6-bromo-1,3-benzodioxol-5-yl)-cyclohexylmethyl]piperazine;dihydrochloride
CID 171294907

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-cyclopropyl-(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(S)-cyclopropyl-(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine;dihydrochloride (CID 171279567) is 1-[(S)-cyclopropyl-(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(S)-cyclopropyl-(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(S)-cyclopropyl-(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine;dihydrochloride is Cl.Cl.O=[N+]([O-])c1cc2c(cc1[C@H](C1CC1)N1CCNCC1)OCO2.
What is the InChIKey of 1-[(S)-cyclopropyl-(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine;dihydrochloride?
The InChIKey is OBKBBDJBNSKTAK-CKUXDGONSA-N. The full InChI is InChI=1S/C15H19N3O4.2ClH/c19-18(20)12-8-14-13(21-9-22-14)7-11(12)15(10-1-2-10)17-5-3-16-4-6-17;;/h7-8,10,15-16H,1-6,9H2;2*1H/t15-;;/m0../s1.
What are the key properties of 1-[(S)-cyclopropyl-(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine;dihydrochloride?
1-[(S)-cyclopropyl-(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine;dihydrochloride has a molecular weight of 378.26 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-cyclopropyl-(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine;dihydrochloride is sourced from PubChem (CID 171279567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).