1-[[(1R)-2,2-dichlorocyclopropyl]methyl]-4-(6-nitro-3-pyridinyl)piperazine

C13H16Cl2N4O2 — CID 34554737

IUPAC1-[[(1R)-2,2-dichlorocyclopropyl]methyl]-4-(6-nitro-3-pyridinyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(C[C@H]3CC3(Cl)Cl)CC2)cn1
InChIInChI=1S/C13H16Cl2N4O2/c14-13(15)7-10(13)9-17-3-5-18(6-4-17)11-1-2-12(16-8-11)19(20)21/h1-2,8,10H,3-7,9H2/t10-/m1/s1
InChIKeyOCTWNYINQDKJGE-SNVBAGLBSA-N
MW331.20 g/mol
LogP2.31
Rot. Bonds4

About 1-[[(1R)-2,2-dichlorocyclopropyl]methyl]-4-(6-nitro-3-pyridinyl)piperazine

1-[[(1R)-2,2-dichlorocyclopropyl]methyl]-4-(6-nitro-3-pyridinyl)piperazine (PubChem CID 34554737) has the molecular formula C13H16Cl2N4O2 and a molecular weight of 331.20 g/mol. Its IUPAC name is 1-[[(1R)-2,2-dichlorocyclopropyl]methyl]-4-(6-nitro-3-pyridinyl)piperazine.

Molecular Properties

Compound Name1-[[(1R)-2,2-dichlorocyclopropyl]methyl]-4-(6-nitro-3-pyridinyl)piperazine
PubChem CID34554737
Molecular FormulaC13H16Cl2N4O2
Molecular Weight331.20 g/mol
Exact Mass330.07
IUPAC Name1-[[(1R)-2,2-dichlorocyclopropyl]methyl]-4-(6-nitro-3-pyridinyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(C[C@H]3CC3(Cl)Cl)CC2)cn1
InChIInChI=1S/C13H16Cl2N4O2/c14-13(15)7-10(13)9-17-3-5-18(6-4-17)11-1-2-12(16-8-11)19(20)21/h1-2,8,10H,3-7,9H2/t10-/m1/s1
InChIKeyOCTWNYINQDKJGE-SNVBAGLBSA-N
XLogP2.31
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(6-nitro-3-pyridinyl)-6-azaspiro[2.5]octane
CID 122520396
1-(3-fluoropropyl)-4-(6-nitro-3-pyridinyl)piperazine
CID 121001014
5-(6-nitro-3-pyridinyl)-5-azaspiro[2.4]heptane
CID 118348190
3-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]propanethioamide
CID 82151150
methyl 2-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]acetate
CID 47027590
ethane;2-nitro-5-piperidin-1-ylpyridine
CID 142329897
1-(6-nitro-3-pyridinyl)-4-(trifluoromethyl)piperidin-4-ol
CID 142494258
4-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]benzonitrile
CID 154640970
2,2,2-trichloro-1-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethanone
CID 28526793
2-[1-(6-nitro-3-pyridinyl)piperidin-4-yl]acetic acid
CID 79608617
3,3,5,5-tetradeuterio-1-(6-nitro-3-pyridinyl)piperazine
CID 162640866
(2R)-2-[[4-(6-nitro-3-pyridinyl)piperazin-1-yl]methyl]pentanedinitrile
CID 34528483

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R)-2,2-dichlorocyclopropyl]methyl]-4-(6-nitro-3-pyridinyl)piperazine?
The IUPAC name of 1-[[(1R)-2,2-dichlorocyclopropyl]methyl]-4-(6-nitro-3-pyridinyl)piperazine (CID 34554737) is 1-[[(1R)-2,2-dichlorocyclopropyl]methyl]-4-(6-nitro-3-pyridinyl)piperazine.
What is the SMILES notation for 1-[[(1R)-2,2-dichlorocyclopropyl]methyl]-4-(6-nitro-3-pyridinyl)piperazine?
The canonical SMILES for 1-[[(1R)-2,2-dichlorocyclopropyl]methyl]-4-(6-nitro-3-pyridinyl)piperazine is O=[N+]([O-])c1ccc(N2CCN(C[C@H]3CC3(Cl)Cl)CC2)cn1.
What is the InChIKey of 1-[[(1R)-2,2-dichlorocyclopropyl]methyl]-4-(6-nitro-3-pyridinyl)piperazine?
The InChIKey is OCTWNYINQDKJGE-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16Cl2N4O2/c14-13(15)7-10(13)9-17-3-5-18(6-4-17)11-1-2-12(16-8-11)19(20)21/h1-2,8,10H,3-7,9H2/t10-/m1/s1.
What are the key properties of 1-[[(1R)-2,2-dichlorocyclopropyl]methyl]-4-(6-nitro-3-pyridinyl)piperazine?
1-[[(1R)-2,2-dichlorocyclopropyl]methyl]-4-(6-nitro-3-pyridinyl)piperazine has a molecular weight of 331.20 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R)-2,2-dichlorocyclopropyl]methyl]-4-(6-nitro-3-pyridinyl)piperazine is sourced from PubChem (CID 34554737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).