(4-cyanophenyl) N-butylcarbamate

C12H14N2O2 — CID 42646582

IUPAC(4-cyanophenyl) N-butylcarbamate
SMILESCCCCNC(=O)Oc1ccc(C#N)cc1
InChIInChI=1S/C12H14N2O2/c1-2-3-8-14-12(15)16-11-6-4-10(9-13)5-7-11/h4-7H,2-3,8H2,1H3,(H,14,15)
InChIKeyQALXNZDIGJJXCE-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.45
Rot. Bonds4

About (4-cyanophenyl) N-butylcarbamate

(4-cyanophenyl) N-butylcarbamate (PubChem CID 42646582) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is (4-cyanophenyl) N-butylcarbamate.

Molecular Properties

Compound Name(4-cyanophenyl) N-butylcarbamate
PubChem CID42646582
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name(4-cyanophenyl) N-butylcarbamate
SMILESCCCCNC(=O)Oc1ccc(C#N)cc1
InChIInChI=1S/C12H14N2O2/c1-2-3-8-14-12(15)16-11-6-4-10(9-13)5-7-11/h4-7H,2-3,8H2,1H3,(H,14,15)
InChIKeyQALXNZDIGJJXCE-UHFFFAOYSA-N
XLogP2.45
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) N-butylcarbamate?
The IUPAC name of (4-cyanophenyl) N-butylcarbamate (CID 42646582) is (4-cyanophenyl) N-butylcarbamate.
What is the SMILES notation for (4-cyanophenyl) N-butylcarbamate?
The canonical SMILES for (4-cyanophenyl) N-butylcarbamate is CCCCNC(=O)Oc1ccc(C#N)cc1.
What is the InChIKey of (4-cyanophenyl) N-butylcarbamate?
The InChIKey is QALXNZDIGJJXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-2-3-8-14-12(15)16-11-6-4-10(9-13)5-7-11/h4-7H,2-3,8H2,1H3,(H,14,15).
What are the key properties of (4-cyanophenyl) N-butylcarbamate?
(4-cyanophenyl) N-butylcarbamate has a molecular weight of 218.26 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) N-butylcarbamate is sourced from PubChem (CID 42646582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).