1-(6-methoxy-3-nitro-2-pyridinyl)-1,4-diazepane

C11H16N4O3 — CID 113286359

IUPAC1-(6-methoxy-3-nitro-2-pyridinyl)-1,4-diazepane
SMILESCOc1ccc([N+](=O)[O-])c(N2CCCNCC2)n1
InChIInChI=1S/C11H16N4O3/c1-18-10-4-3-9(15(16)17)11(13-10)14-7-2-5-12-6-8-14/h3-4,12H,2,5-8H2,1H3
InChIKeyXCYUSQLLXIJYFN-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.80
Rot. Bonds3

About 1-(6-methoxy-3-nitro-2-pyridinyl)-1,4-diazepane

1-(6-methoxy-3-nitro-2-pyridinyl)-1,4-diazepane (PubChem CID 113286359) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 1-(6-methoxy-3-nitro-2-pyridinyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(6-methoxy-3-nitro-2-pyridinyl)-1,4-diazepane
PubChem CID113286359
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name1-(6-methoxy-3-nitro-2-pyridinyl)-1,4-diazepane
SMILESCOc1ccc([N+](=O)[O-])c(N2CCCNCC2)n1
InChIInChI=1S/C11H16N4O3/c1-18-10-4-3-9(15(16)17)11(13-10)14-7-2-5-12-6-8-14/h3-4,12H,2,5-8H2,1H3
InChIKeyXCYUSQLLXIJYFN-UHFFFAOYSA-N
XLogP0.80
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.80
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-(6-methoxy-3-nitro-2-pyridinyl)-4-methylpiperidin-4-ol
CID 80703735
5-nitro-6-piperazin-1-ylpyridin-2-amine
CID 80837104
1-(6-methoxy-3-nitro-2-pyridinyl)-N,4-dimethylpiperidin-4-amine
CID 115323328
6-[4-(4-methoxyphenyl)phenoxy]-3-nitro-2-piperidin-1-ylpyridine
CID 141094686
1-(6-methoxy-3-nitro-2-pyridinyl)piperidine-4-carboxamide
CID 2826405
1-[1-(6-methoxy-3-nitro-2-pyridinyl)piperidin-4-yl]-N-methylmethanamine
CID 115323244
[1-(6-methoxy-3-nitro-2-pyridinyl)piperidin-3-yl]methanamine
CID 115323231
1-(6-methyl-5-nitro-2-pyridinyl)-1,4-diazepane
CID 79021358
1-(3-chloropropyl)-4-(6-methoxy-3-nitro-2-pyridinyl)piperazine
CID 110184367
6-methoxy-3-nitro-2-pyrrol-1-ylpyridine
CID 10560813
[1-(6-methoxy-3-nitro-2-pyridinyl)azepan-2-yl]methanol
CID 116636978
1-(3-methyl-4-nitrophenyl)-1,4-diazepane
CID 13007953

Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxy-3-nitro-2-pyridinyl)-1,4-diazepane?
The IUPAC name of 1-(6-methoxy-3-nitro-2-pyridinyl)-1,4-diazepane (CID 113286359) is 1-(6-methoxy-3-nitro-2-pyridinyl)-1,4-diazepane.
What is the SMILES notation for 1-(6-methoxy-3-nitro-2-pyridinyl)-1,4-diazepane?
The canonical SMILES for 1-(6-methoxy-3-nitro-2-pyridinyl)-1,4-diazepane is COc1ccc([N+](=O)[O-])c(N2CCCNCC2)n1.
What is the InChIKey of 1-(6-methoxy-3-nitro-2-pyridinyl)-1,4-diazepane?
The InChIKey is XCYUSQLLXIJYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-18-10-4-3-9(15(16)17)11(13-10)14-7-2-5-12-6-8-14/h3-4,12H,2,5-8H2,1H3.
What are the key properties of 1-(6-methoxy-3-nitro-2-pyridinyl)-1,4-diazepane?
1-(6-methoxy-3-nitro-2-pyridinyl)-1,4-diazepane has a molecular weight of 252.27 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxy-3-nitro-2-pyridinyl)-1,4-diazepane is sourced from PubChem (CID 113286359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).