1-[1-(isocyanomethyl)cyclopentyl]-4-methylbenzene

C14H17N — CID 105452335

IUPAC1-[1-(isocyanomethyl)cyclopentyl]-4-methylbenzene
SMILES[C-]#[N+]CC1(c2ccc(C)cc2)CCCC1
InChIInChI=1S/C14H17N/c1-12-5-7-13(8-6-12)14(11-15-2)9-3-4-10-14/h5-8H,3-4,9-11H2,1H3
InChIKeyAFLWWWIKJGLRJM-UHFFFAOYSA-N
MW199.30 g/mol
LogP3.73
Rot. Bonds2

About 1-[1-(isocyanomethyl)cyclopentyl]-4-methylbenzene

1-[1-(isocyanomethyl)cyclopentyl]-4-methylbenzene (PubChem CID 105452335) has the molecular formula C14H17N and a molecular weight of 199.30 g/mol. Its IUPAC name is 1-[1-(isocyanomethyl)cyclopentyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[1-(isocyanomethyl)cyclopentyl]-4-methylbenzene
PubChem CID105452335
Molecular FormulaC14H17N
Molecular Weight199.30 g/mol
Exact Mass199.14
IUPAC Name1-[1-(isocyanomethyl)cyclopentyl]-4-methylbenzene
SMILES[C-]#[N+]CC1(c2ccc(C)cc2)CCCC1
InChIInChI=1S/C14H17N/c1-12-5-7-13(8-6-12)14(11-15-2)9-3-4-10-14/h5-8H,3-4,9-11H2,1H3
InChIKeyAFLWWWIKJGLRJM-UHFFFAOYSA-N
XLogP3.73
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(isocyanomethyl)cyclopentyl]-4-methylbenzene?
The IUPAC name of 1-[1-(isocyanomethyl)cyclopentyl]-4-methylbenzene (CID 105452335) is 1-[1-(isocyanomethyl)cyclopentyl]-4-methylbenzene.
What is the SMILES notation for 1-[1-(isocyanomethyl)cyclopentyl]-4-methylbenzene?
The canonical SMILES for 1-[1-(isocyanomethyl)cyclopentyl]-4-methylbenzene is [C-]#[N+]CC1(c2ccc(C)cc2)CCCC1.
What is the InChIKey of 1-[1-(isocyanomethyl)cyclopentyl]-4-methylbenzene?
The InChIKey is AFLWWWIKJGLRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N/c1-12-5-7-13(8-6-12)14(11-15-2)9-3-4-10-14/h5-8H,3-4,9-11H2,1H3.
What are the key properties of 1-[1-(isocyanomethyl)cyclopentyl]-4-methylbenzene?
1-[1-(isocyanomethyl)cyclopentyl]-4-methylbenzene has a molecular weight of 199.30 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(isocyanomethyl)cyclopentyl]-4-methylbenzene is sourced from PubChem (CID 105452335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).