1-(3-nitrobutan-2-yl)bicyclo[2.2.1]heptane

C11H19NO2 — CID 70236838

IUPAC1-(3-nitrobutan-2-yl)bicyclo[2.2.1]heptane
SMILESCC(C(C)C12CCC(CC1)C2)[N+](=O)[O-]
InChIInChI=1S/C11H19NO2/c1-8(9(2)12(13)14)11-5-3-10(7-11)4-6-11/h8-10H,3-7H2,1-2H3
InChIKeySMWDXANQLVBTFI-UHFFFAOYSA-N
MW197.28 g/mol
LogP2.87
Rot. Bonds3

About 1-(3-nitrobutan-2-yl)bicyclo[2.2.1]heptane

1-(3-nitrobutan-2-yl)bicyclo[2.2.1]heptane (PubChem CID 70236838) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 1-(3-nitrobutan-2-yl)bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name1-(3-nitrobutan-2-yl)bicyclo[2.2.1]heptane
PubChem CID70236838
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name1-(3-nitrobutan-2-yl)bicyclo[2.2.1]heptane
SMILESCC(C(C)C12CCC(CC1)C2)[N+](=O)[O-]
InChIInChI=1S/C11H19NO2/c1-8(9(2)12(13)14)11-5-3-10(7-11)4-6-11/h8-10H,3-7H2,1-2H3
InChIKeySMWDXANQLVBTFI-UHFFFAOYSA-N
XLogP2.87
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(3-nitrobutan-2-yl)bicyclo[2.2.1]heptane?
The IUPAC name of 1-(3-nitrobutan-2-yl)bicyclo[2.2.1]heptane (CID 70236838) is 1-(3-nitrobutan-2-yl)bicyclo[2.2.1]heptane.
What is the SMILES notation for 1-(3-nitrobutan-2-yl)bicyclo[2.2.1]heptane?
The canonical SMILES for 1-(3-nitrobutan-2-yl)bicyclo[2.2.1]heptane is CC(C(C)C12CCC(CC1)C2)[N+](=O)[O-].
What is the InChIKey of 1-(3-nitrobutan-2-yl)bicyclo[2.2.1]heptane?
The InChIKey is SMWDXANQLVBTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-8(9(2)12(13)14)11-5-3-10(7-11)4-6-11/h8-10H,3-7H2,1-2H3.
What are the key properties of 1-(3-nitrobutan-2-yl)bicyclo[2.2.1]heptane?
1-(3-nitrobutan-2-yl)bicyclo[2.2.1]heptane has a molecular weight of 197.28 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrobutan-2-yl)bicyclo[2.2.1]heptane is sourced from PubChem (CID 70236838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).