4-(4-methylphenyl)but-3-ynyl carbamate

C12H13NO2 — CID 135084426

IUPAC4-(4-methylphenyl)but-3-ynyl carbamate
SMILESCc1ccc(C#CCCOC(N)=O)cc1
InChIInChI=1S/C12H13NO2/c1-10-5-7-11(8-6-10)4-2-3-9-15-12(13)14/h5-8H,3,9H2,1H3,(H2,13,14)
InChIKeyVJFWUYOAAILXMJ-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.83
Rot. Bonds2

About 4-(4-methylphenyl)but-3-ynyl carbamate

4-(4-methylphenyl)but-3-ynyl carbamate (PubChem CID 135084426) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 4-(4-methylphenyl)but-3-ynyl carbamate.

Molecular Properties

Compound Name4-(4-methylphenyl)but-3-ynyl carbamate
PubChem CID135084426
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name4-(4-methylphenyl)but-3-ynyl carbamate
SMILESCc1ccc(C#CCCOC(N)=O)cc1
InChIInChI=1S/C12H13NO2/c1-10-5-7-11(8-6-10)4-2-3-9-15-12(13)14/h5-8H,3,9H2,1H3,(H2,13,14)
InChIKeyVJFWUYOAAILXMJ-UHFFFAOYSA-N
XLogP1.83
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)but-3-ynyl carbamate?
The IUPAC name of 4-(4-methylphenyl)but-3-ynyl carbamate (CID 135084426) is 4-(4-methylphenyl)but-3-ynyl carbamate.
What is the SMILES notation for 4-(4-methylphenyl)but-3-ynyl carbamate?
The canonical SMILES for 4-(4-methylphenyl)but-3-ynyl carbamate is Cc1ccc(C#CCCOC(N)=O)cc1.
What is the InChIKey of 4-(4-methylphenyl)but-3-ynyl carbamate?
The InChIKey is VJFWUYOAAILXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-10-5-7-11(8-6-10)4-2-3-9-15-12(13)14/h5-8H,3,9H2,1H3,(H2,13,14).
What are the key properties of 4-(4-methylphenyl)but-3-ynyl carbamate?
4-(4-methylphenyl)but-3-ynyl carbamate has a molecular weight of 203.24 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)but-3-ynyl carbamate is sourced from PubChem (CID 135084426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).