N-[4-(chloromethyl)oxan-4-yl]bicyclo[3.1.0]hexane-3-carboxamide

C13H20ClNO2 — CID 106300303

IUPACN-[4-(chloromethyl)oxan-4-yl]bicyclo[3.1.0]hexane-3-carboxamide
SMILESO=C(NC1(CCl)CCOCC1)C1CC2CC2C1
InChIInChI=1S/C13H20ClNO2/c14-8-13(1-3-17-4-2-13)15-12(16)11-6-9-5-10(9)7-11/h9-11H,1-8H2,(H,15,16)
InChIKeyKNOCSWYCTPMZMH-UHFFFAOYSA-N
MW257.76 g/mol
LogP1.94
Rot. Bonds3

About N-[4-(chloromethyl)oxan-4-yl]bicyclo[3.1.0]hexane-3-carboxamide

N-[4-(chloromethyl)oxan-4-yl]bicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 106300303) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is N-[4-(chloromethyl)oxan-4-yl]bicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound NameN-[4-(chloromethyl)oxan-4-yl]bicyclo[3.1.0]hexane-3-carboxamide
PubChem CID106300303
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC NameN-[4-(chloromethyl)oxan-4-yl]bicyclo[3.1.0]hexane-3-carboxamide
SMILESO=C(NC1(CCl)CCOCC1)C1CC2CC2C1
InChIInChI=1S/C13H20ClNO2/c14-8-13(1-3-17-4-2-13)15-12(16)11-6-9-5-10(9)7-11/h9-11H,1-8H2,(H,15,16)
InChIKeyKNOCSWYCTPMZMH-UHFFFAOYSA-N
XLogP1.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[4-(chloromethyl)oxan-4-yl]bicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of N-[4-(chloromethyl)oxan-4-yl]bicyclo[3.1.0]hexane-3-carboxamide (CID 106300303) is N-[4-(chloromethyl)oxan-4-yl]bicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for N-[4-(chloromethyl)oxan-4-yl]bicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for N-[4-(chloromethyl)oxan-4-yl]bicyclo[3.1.0]hexane-3-carboxamide is O=C(NC1(CCl)CCOCC1)C1CC2CC2C1.
What is the InChIKey of N-[4-(chloromethyl)oxan-4-yl]bicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is KNOCSWYCTPMZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2/c14-8-13(1-3-17-4-2-13)15-12(16)11-6-9-5-10(9)7-11/h9-11H,1-8H2,(H,15,16).
What are the key properties of N-[4-(chloromethyl)oxan-4-yl]bicyclo[3.1.0]hexane-3-carboxamide?
N-[4-(chloromethyl)oxan-4-yl]bicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 257.76 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(chloromethyl)oxan-4-yl]bicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 106300303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).