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

C12H14ClNO — CID 114296152

IUPACN-(2-chloropropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESCC(Cl)CNC(=O)C1Cc2ccccc21
InChIInChI=1S/C12H14ClNO/c1-8(13)7-14-12(15)11-6-9-4-2-3-5-10(9)11/h2-5,8,11H,6-7H2,1H3,(H,14,15)
InChIKeyIKZDBVYYSDQBFO-UHFFFAOYSA-N
MW223.70 g/mol
LogP2.07
Rot. Bonds3

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

N-(2-chloropropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (PubChem CID 114296152) has the molecular formula C12H14ClNO and a molecular weight of 223.70 g/mol. Its IUPAC name is N-(2-chloropropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.

Molecular Properties

Compound NameN-(2-chloropropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
PubChem CID114296152
Molecular FormulaC12H14ClNO
Molecular Weight223.70 g/mol
Exact Mass223.08
IUPAC NameN-(2-chloropropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESCC(Cl)CNC(=O)C1Cc2ccccc21
InChIInChI=1S/C12H14ClNO/c1-8(13)7-14-12(15)11-6-9-4-2-3-5-10(9)11/h2-5,8,11H,6-7H2,1H3,(H,14,15)
InChIKeyIKZDBVYYSDQBFO-UHFFFAOYSA-N
XLogP2.07
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.70
LogP ≤ 52.07
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-[(2R)-2-hydroxypropyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 83032513
N-(3-chlorobutyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 114301657
N-(2-amino-3-methylbutyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66397119
N-(3-amino-2-methylpropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66395688
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-[2-(2-hydroxypropylamino)ethyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 104593752
N-(2-chloroethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66396131
N-(2-bromo-4,4-dimethylpentyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 107156553
2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)propanoic acid
CID 66396862
N-(2-amino-2-sulfanylideneethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66394762
N-(6-chlorohexyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 107847144

Frequently Asked Questions

What is the IUPAC name of N-(2-chloropropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The IUPAC name of N-(2-chloropropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (CID 114296152) is N-(2-chloropropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.
What is the SMILES notation for N-(2-chloropropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The canonical SMILES for N-(2-chloropropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is CC(Cl)CNC(=O)C1Cc2ccccc21.
What is the InChIKey of N-(2-chloropropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The InChIKey is IKZDBVYYSDQBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO/c1-8(13)7-14-12(15)11-6-9-4-2-3-5-10(9)11/h2-5,8,11H,6-7H2,1H3,(H,14,15).
What are the key properties of N-(2-chloropropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
N-(2-chloropropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide has a molecular weight of 223.70 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloropropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is sourced from PubChem (CID 114296152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).