N-butan-2-yl-3-chlorobicyclo[1.1.1]pentane-1-carboxamide

C10H16ClNO — CID 167136533

IUPACN-butan-2-yl-3-chlorobicyclo[1.1.1]pentane-1-carboxamide
SMILESCCC(C)NC(=O)C12CC(Cl)(C1)C2
InChIInChI=1S/C10H16ClNO/c1-3-7(2)12-8(13)9-4-10(11,5-9)6-9/h7H,3-6H2,1-2H3,(H,12,13)
InChIKeyWNFPWOINTUMCLN-UHFFFAOYSA-N
MW201.70 g/mol
LogP2.06
Rot. Bonds3

About N-butan-2-yl-3-chlorobicyclo[1.1.1]pentane-1-carboxamide

N-butan-2-yl-3-chlorobicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 167136533) has the molecular formula C10H16ClNO and a molecular weight of 201.70 g/mol. Its IUPAC name is N-butan-2-yl-3-chlorobicyclo[1.1.1]pentane-1-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-3-chlorobicyclo[1.1.1]pentane-1-carboxamide
PubChem CID167136533
Molecular FormulaC10H16ClNO
Molecular Weight201.70 g/mol
Exact Mass201.09
IUPAC NameN-butan-2-yl-3-chlorobicyclo[1.1.1]pentane-1-carboxamide
SMILESCCC(C)NC(=O)C12CC(Cl)(C1)C2
InChIInChI=1S/C10H16ClNO/c1-3-7(2)12-8(13)9-4-10(11,5-9)6-9/h7H,3-6H2,1-2H3,(H,12,13)
InChIKeyWNFPWOINTUMCLN-UHFFFAOYSA-N
XLogP2.06
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.70
LogP ≤ 52.06
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-butan-2-yl-3-chlorobicyclo[1.1.1]pentane-1-carboxamide?
The IUPAC name of N-butan-2-yl-3-chlorobicyclo[1.1.1]pentane-1-carboxamide (CID 167136533) is N-butan-2-yl-3-chlorobicyclo[1.1.1]pentane-1-carboxamide.
What is the SMILES notation for N-butan-2-yl-3-chlorobicyclo[1.1.1]pentane-1-carboxamide?
The canonical SMILES for N-butan-2-yl-3-chlorobicyclo[1.1.1]pentane-1-carboxamide is CCC(C)NC(=O)C12CC(Cl)(C1)C2.
What is the InChIKey of N-butan-2-yl-3-chlorobicyclo[1.1.1]pentane-1-carboxamide?
The InChIKey is WNFPWOINTUMCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClNO/c1-3-7(2)12-8(13)9-4-10(11,5-9)6-9/h7H,3-6H2,1-2H3,(H,12,13).
What are the key properties of N-butan-2-yl-3-chlorobicyclo[1.1.1]pentane-1-carboxamide?
N-butan-2-yl-3-chlorobicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 201.70 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-chlorobicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 167136533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).