N-[[1-(2-chloroethyl)cyclopropyl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

C15H18ClNO — CID 114757939

IUPACN-[[1-(2-chloroethyl)cyclopropyl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESO=C(NCC1(CCCl)CC1)C1Cc2ccccc21
InChIInChI=1S/C15H18ClNO/c16-8-7-15(5-6-15)10-17-14(18)13-9-11-3-1-2-4-12(11)13/h1-4,13H,5-10H2,(H,17,18)
InChIKeyBJQSIXIUNXTVRX-UHFFFAOYSA-N
MW263.77 g/mol
LogP2.85
Rot. Bonds5

About N-[[1-(2-chloroethyl)cyclopropyl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

N-[[1-(2-chloroethyl)cyclopropyl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (PubChem CID 114757939) has the molecular formula C15H18ClNO and a molecular weight of 263.77 g/mol. Its IUPAC name is N-[[1-(2-chloroethyl)cyclopropyl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.

Molecular Properties

Compound NameN-[[1-(2-chloroethyl)cyclopropyl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
PubChem CID114757939
Molecular FormulaC15H18ClNO
Molecular Weight263.77 g/mol
Exact Mass263.11
IUPAC NameN-[[1-(2-chloroethyl)cyclopropyl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESO=C(NCC1(CCCl)CC1)C1Cc2ccccc21
InChIInChI=1S/C15H18ClNO/c16-8-7-15(5-6-15)10-17-14(18)13-9-11-3-1-2-4-12(11)13/h1-4,13H,5-10H2,(H,17,18)
InChIKeyBJQSIXIUNXTVRX-UHFFFAOYSA-N
XLogP2.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 52.85
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-(2-chloroethyl)cyclopropyl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The IUPAC name of N-[[1-(2-chloroethyl)cyclopropyl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (CID 114757939) is N-[[1-(2-chloroethyl)cyclopropyl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.
What is the SMILES notation for N-[[1-(2-chloroethyl)cyclopropyl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The canonical SMILES for N-[[1-(2-chloroethyl)cyclopropyl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is O=C(NCC1(CCCl)CC1)C1Cc2ccccc21.
What is the InChIKey of N-[[1-(2-chloroethyl)cyclopropyl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The InChIKey is BJQSIXIUNXTVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO/c16-8-7-15(5-6-15)10-17-14(18)13-9-11-3-1-2-4-12(11)13/h1-4,13H,5-10H2,(H,17,18).
What are the key properties of N-[[1-(2-chloroethyl)cyclopropyl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
N-[[1-(2-chloroethyl)cyclopropyl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide has a molecular weight of 263.77 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-chloroethyl)cyclopropyl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is sourced from PubChem (CID 114757939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).