N-(1-chlorobutan-2-yl)bicyclo[2.2.1]heptane-2-carboxamide

C12H20ClNO — CID 114294540

IUPACN-(1-chlorobutan-2-yl)bicyclo[2.2.1]heptane-2-carboxamide
SMILESCCC(CCl)NC(=O)C1CC2CCC1C2
InChIInChI=1S/C12H20ClNO/c1-2-10(7-13)14-12(15)11-6-8-3-4-9(11)5-8/h8-11H,2-7H2,1H3,(H,14,15)
InChIKeyIYFKPXXJFZSLIM-UHFFFAOYSA-N
MW229.75 g/mol
LogP2.56
Rot. Bonds4

About N-(1-chlorobutan-2-yl)bicyclo[2.2.1]heptane-2-carboxamide

N-(1-chlorobutan-2-yl)bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 114294540) has the molecular formula C12H20ClNO and a molecular weight of 229.75 g/mol. Its IUPAC name is N-(1-chlorobutan-2-yl)bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound NameN-(1-chlorobutan-2-yl)bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID114294540
Molecular FormulaC12H20ClNO
Molecular Weight229.75 g/mol
Exact Mass229.12
IUPAC NameN-(1-chlorobutan-2-yl)bicyclo[2.2.1]heptane-2-carboxamide
SMILESCCC(CCl)NC(=O)C1CC2CCC1C2
InChIInChI=1S/C12H20ClNO/c1-2-10(7-13)14-12(15)11-6-8-3-4-9(11)5-8/h8-11H,2-7H2,1H3,(H,14,15)
InChIKeyIYFKPXXJFZSLIM-UHFFFAOYSA-N
XLogP2.56
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.75
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-chlorobutan-2-yl)bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of N-(1-chlorobutan-2-yl)bicyclo[2.2.1]heptane-2-carboxamide (CID 114294540) is N-(1-chlorobutan-2-yl)bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for N-(1-chlorobutan-2-yl)bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for N-(1-chlorobutan-2-yl)bicyclo[2.2.1]heptane-2-carboxamide is CCC(CCl)NC(=O)C1CC2CCC1C2.
What is the InChIKey of N-(1-chlorobutan-2-yl)bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is IYFKPXXJFZSLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClNO/c1-2-10(7-13)14-12(15)11-6-8-3-4-9(11)5-8/h8-11H,2-7H2,1H3,(H,14,15).
What are the key properties of N-(1-chlorobutan-2-yl)bicyclo[2.2.1]heptane-2-carboxamide?
N-(1-chlorobutan-2-yl)bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 229.75 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chlorobutan-2-yl)bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 114294540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).