1-(2-chloro-5-nitropyrimidin-4-yl)-4-methylazepane

C11H15ClN4O2 — CID 114043306

IUPAC1-(2-chloro-5-nitropyrimidin-4-yl)-4-methylazepane
SMILESCC1CCCN(c2nc(Cl)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C11H15ClN4O2/c1-8-3-2-5-15(6-4-8)10-9(16(17)18)7-13-11(12)14-10/h7-8H,2-6H2,1H3
InChIKeyIGLGFZYYTBIMOA-UHFFFAOYSA-N
MW270.72 g/mol
LogP2.66
Rot. Bonds2

About 1-(2-chloro-5-nitropyrimidin-4-yl)-4-methylazepane

1-(2-chloro-5-nitropyrimidin-4-yl)-4-methylazepane (PubChem CID 114043306) has the molecular formula C11H15ClN4O2 and a molecular weight of 270.72 g/mol. Its IUPAC name is 1-(2-chloro-5-nitropyrimidin-4-yl)-4-methylazepane.

Molecular Properties

Compound Name1-(2-chloro-5-nitropyrimidin-4-yl)-4-methylazepane
PubChem CID114043306
Molecular FormulaC11H15ClN4O2
Molecular Weight270.72 g/mol
Exact Mass270.09
IUPAC Name1-(2-chloro-5-nitropyrimidin-4-yl)-4-methylazepane
SMILESCC1CCCN(c2nc(Cl)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C11H15ClN4O2/c1-8-3-2-5-15(6-4-8)10-9(16(17)18)7-13-11(12)14-10/h7-8H,2-6H2,1H3
InChIKeyIGLGFZYYTBIMOA-UHFFFAOYSA-N
XLogP2.66
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-nitropyrimidin-4-yl)-4-methylazepane?
The IUPAC name of 1-(2-chloro-5-nitropyrimidin-4-yl)-4-methylazepane (CID 114043306) is 1-(2-chloro-5-nitropyrimidin-4-yl)-4-methylazepane.
What is the SMILES notation for 1-(2-chloro-5-nitropyrimidin-4-yl)-4-methylazepane?
The canonical SMILES for 1-(2-chloro-5-nitropyrimidin-4-yl)-4-methylazepane is CC1CCCN(c2nc(Cl)ncc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-(2-chloro-5-nitropyrimidin-4-yl)-4-methylazepane?
The InChIKey is IGLGFZYYTBIMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN4O2/c1-8-3-2-5-15(6-4-8)10-9(16(17)18)7-13-11(12)14-10/h7-8H,2-6H2,1H3.
What are the key properties of 1-(2-chloro-5-nitropyrimidin-4-yl)-4-methylazepane?
1-(2-chloro-5-nitropyrimidin-4-yl)-4-methylazepane has a molecular weight of 270.72 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-nitropyrimidin-4-yl)-4-methylazepane is sourced from PubChem (CID 114043306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).