1-butyl-4-isocyanobenzene

C11H13N — CID 3957614

IUPAC1-butyl-4-isocyanobenzene
SMILES[C-]#[N+]c1ccc(CCCC)cc1
InChIInChI=1S/C11H13N/c1-3-4-5-10-6-8-11(12-2)9-7-10/h6-9H,3-5H2,1H3
InChIKeyJAWVCUNWTMNOOS-UHFFFAOYSA-N
MW159.23 g/mol
LogP3.58
Rot. Bonds3

About 1-butyl-4-isocyanobenzene

1-butyl-4-isocyanobenzene (PubChem CID 3957614) has the molecular formula C11H13N and a molecular weight of 159.23 g/mol. Its IUPAC name is 1-butyl-4-isocyanobenzene.

Molecular Properties

Compound Name1-butyl-4-isocyanobenzene
PubChem CID3957614
Molecular FormulaC11H13N
Molecular Weight159.23 g/mol
Exact Mass159.10
IUPAC Name1-butyl-4-isocyanobenzene
SMILES[C-]#[N+]c1ccc(CCCC)cc1
InChIInChI=1S/C11H13N/c1-3-4-5-10-6-8-11(12-2)9-7-10/h6-9H,3-5H2,1H3
InChIKeyJAWVCUNWTMNOOS-UHFFFAOYSA-N
XLogP3.58
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 53.58
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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Related Compounds

CID 7242
CID 7242
CID 7577
CID 7577
CID 7471
CID 7471
CID 7813
CID 7813
CID 7102
CID 7102
CID 7111
CID 7111
CID 7250
CID 7250
CID 7248
CID 7248
CID 7934
CID 7934
CID 12484
CID 12484
CID 10891
CID 10891
CID 7464
CID 7464

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-isocyanobenzene?
The IUPAC name of 1-butyl-4-isocyanobenzene (CID 3957614) is 1-butyl-4-isocyanobenzene.
What is the SMILES notation for 1-butyl-4-isocyanobenzene?
The canonical SMILES for 1-butyl-4-isocyanobenzene is [C-]#[N+]c1ccc(CCCC)cc1.
What is the InChIKey of 1-butyl-4-isocyanobenzene?
The InChIKey is JAWVCUNWTMNOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N/c1-3-4-5-10-6-8-11(12-2)9-7-10/h6-9H,3-5H2,1H3.
What are the key properties of 1-butyl-4-isocyanobenzene?
1-butyl-4-isocyanobenzene has a molecular weight of 159.23 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-isocyanobenzene is sourced from PubChem (CID 3957614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).