1-(3-chloropropyl)-4-(6-methoxy-3-nitro-2-pyridinyl)piperazine

C13H19ClN4O3 — CID 110184367

IUPAC1-(3-chloropropyl)-4-(6-methoxy-3-nitro-2-pyridinyl)piperazine
SMILESCOc1ccc([N+](=O)[O-])c(N2CCN(CCCCl)CC2)n1
InChIInChI=1S/C13H19ClN4O3/c1-21-12-4-3-11(18(19)20)13(15-12)17-9-7-16(8-10-17)6-2-5-14/h3-4H,2,5-10H2,1H3
InChIKeyDKGVLOBITXRWGC-UHFFFAOYSA-N
MW314.77 g/mol
LogP1.75
Rot. Bonds6

About 1-(3-chloropropyl)-4-(6-methoxy-3-nitro-2-pyridinyl)piperazine

1-(3-chloropropyl)-4-(6-methoxy-3-nitro-2-pyridinyl)piperazine (PubChem CID 110184367) has the molecular formula C13H19ClN4O3 and a molecular weight of 314.77 g/mol. Its IUPAC name is 1-(3-chloropropyl)-4-(6-methoxy-3-nitro-2-pyridinyl)piperazine.

Molecular Properties

Compound Name1-(3-chloropropyl)-4-(6-methoxy-3-nitro-2-pyridinyl)piperazine
PubChem CID110184367
Molecular FormulaC13H19ClN4O3
Molecular Weight314.77 g/mol
Exact Mass314.11
IUPAC Name1-(3-chloropropyl)-4-(6-methoxy-3-nitro-2-pyridinyl)piperazine
SMILESCOc1ccc([N+](=O)[O-])c(N2CCN(CCCCl)CC2)n1
InChIInChI=1S/C13H19ClN4O3/c1-21-12-4-3-11(18(19)20)13(15-12)17-9-7-16(8-10-17)6-2-5-14/h3-4H,2,5-10H2,1H3
InChIKeyDKGVLOBITXRWGC-UHFFFAOYSA-N
XLogP1.75
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-(6-methoxy-3-nitro-2-pyridinyl)-4-methylpiperidin-4-ol
CID 80703735
1-[1-(6-methoxy-3-nitro-2-pyridinyl)piperidin-4-yl]-N-methylmethanamine
CID 115323244
1-(6-methoxy-3-nitro-2-pyridinyl)-1,4-diazepane
CID 113286359
1-(6-methoxy-3-nitro-2-pyridinyl)-N,4-dimethylpiperidin-4-amine
CID 115323328
6-methoxy-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-nitropyridin-2-amine
CID 110184363
1-(6-methoxy-3-nitro-2-pyridinyl)piperidine-4-carboxamide
CID 2826405
[1-(6-methoxy-3-nitro-2-pyridinyl)piperidin-3-yl]methanamine
CID 115323231
2-(3-chloropropylsulfanyl)-6-methoxy-3-nitropyridine
CID 115323207
6-methoxy-3-nitro-2-pyrrol-1-ylpyridine
CID 10560813
6-[4-(4-methoxyphenyl)phenoxy]-3-nitro-2-piperidin-1-ylpyridine
CID 141094686
1-[4-(6-methoxy-3-nitro-2-pyridinyl)morpholin-2-yl]-N-methylmethanamine
CID 115323324
6-methoxy-3-nitro-2-(2-propylimidazol-1-yl)pyridine
CID 115323542

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropyl)-4-(6-methoxy-3-nitro-2-pyridinyl)piperazine?
The IUPAC name of 1-(3-chloropropyl)-4-(6-methoxy-3-nitro-2-pyridinyl)piperazine (CID 110184367) is 1-(3-chloropropyl)-4-(6-methoxy-3-nitro-2-pyridinyl)piperazine.
What is the SMILES notation for 1-(3-chloropropyl)-4-(6-methoxy-3-nitro-2-pyridinyl)piperazine?
The canonical SMILES for 1-(3-chloropropyl)-4-(6-methoxy-3-nitro-2-pyridinyl)piperazine is COc1ccc([N+](=O)[O-])c(N2CCN(CCCCl)CC2)n1.
What is the InChIKey of 1-(3-chloropropyl)-4-(6-methoxy-3-nitro-2-pyridinyl)piperazine?
The InChIKey is DKGVLOBITXRWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4O3/c1-21-12-4-3-11(18(19)20)13(15-12)17-9-7-16(8-10-17)6-2-5-14/h3-4H,2,5-10H2,1H3.
What are the key properties of 1-(3-chloropropyl)-4-(6-methoxy-3-nitro-2-pyridinyl)piperazine?
1-(3-chloropropyl)-4-(6-methoxy-3-nitro-2-pyridinyl)piperazine has a molecular weight of 314.77 g/mol, XLogP of 1.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropyl)-4-(6-methoxy-3-nitro-2-pyridinyl)piperazine is sourced from PubChem (CID 110184367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).