N-(3-chlorobutyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

C13H16ClNO — CID 114301657

IUPACN-(3-chlorobutyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESCC(Cl)CCNC(=O)C1Cc2ccccc21
InChIInChI=1S/C13H16ClNO/c1-9(14)6-7-15-13(16)12-8-10-4-2-3-5-11(10)12/h2-5,9,12H,6-8H2,1H3,(H,15,16)
InChIKeyKITPMCZNJHEFAL-UHFFFAOYSA-N
MW237.73 g/mol
LogP2.46
Rot. Bonds4

About N-(3-chlorobutyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

N-(3-chlorobutyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (PubChem CID 114301657) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is N-(3-chlorobutyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.

Molecular Properties

Compound NameN-(3-chlorobutyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
PubChem CID114301657
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC NameN-(3-chlorobutyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESCC(Cl)CCNC(=O)C1Cc2ccccc21
InChIInChI=1S/C13H16ClNO/c1-9(14)6-7-15-13(16)12-8-10-4-2-3-5-11(10)12/h2-5,9,12H,6-8H2,1H3,(H,15,16)
InChIKeyKITPMCZNJHEFAL-UHFFFAOYSA-N
XLogP2.46
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloropropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 114296152
N-(2-chloroethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66396131
N-[2-(2-hydroxypropylamino)ethyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 104593752
N-[(2R)-2-hydroxypropyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 83032513
N-(3-amino-2-methylpropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66395688
N-(6-chlorohexyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 107847144
N-(4-hydroxybutyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 106843816
N-(2-amino-3-methylbutyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66397119
N-(3-amino-3-sulfanylidenepropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66396706
N-(2-ethylbutyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 115648847
N-(2,2-dimethoxyethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66395346
N-(1-chloro-4-methylpentan-2-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 113272455

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorobutyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The IUPAC name of N-(3-chlorobutyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (CID 114301657) is N-(3-chlorobutyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.
What is the SMILES notation for N-(3-chlorobutyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The canonical SMILES for N-(3-chlorobutyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is CC(Cl)CCNC(=O)C1Cc2ccccc21.
What is the InChIKey of N-(3-chlorobutyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The InChIKey is KITPMCZNJHEFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO/c1-9(14)6-7-15-13(16)12-8-10-4-2-3-5-11(10)12/h2-5,9,12H,6-8H2,1H3,(H,15,16).
What are the key properties of N-(3-chlorobutyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
N-(3-chlorobutyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide has a molecular weight of 237.73 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorobutyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is sourced from PubChem (CID 114301657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).