(2-but-3-en-2-ylphenyl)-methylcarbamic acid

C12H15NO2 — CID 70538258

IUPAC(2-but-3-en-2-ylphenyl)-methylcarbamic acid
SMILESC=CC(C)c1ccccc1N(C)C(=O)O
InChIInChI=1S/C12H15NO2/c1-4-9(2)10-7-5-6-8-11(10)13(3)12(14)15/h4-9H,1H2,2-3H3,(H,14,15)
InChIKeyNZQRNNGMZVUOJR-UHFFFAOYSA-N
MW205.26 g/mol
LogP3.09
Rot. Bonds3

About (2-but-3-en-2-ylphenyl)-methylcarbamic acid

(2-but-3-en-2-ylphenyl)-methylcarbamic acid (PubChem CID 70538258) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is (2-but-3-en-2-ylphenyl)-methylcarbamic acid.

Molecular Properties

Compound Name(2-but-3-en-2-ylphenyl)-methylcarbamic acid
PubChem CID70538258
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name(2-but-3-en-2-ylphenyl)-methylcarbamic acid
SMILESC=CC(C)c1ccccc1N(C)C(=O)O
InChIInChI=1S/C12H15NO2/c1-4-9(2)10-7-5-6-8-11(10)13(3)12(14)15/h4-9H,1H2,2-3H3,(H,14,15)
InChIKeyNZQRNNGMZVUOJR-UHFFFAOYSA-N
XLogP3.09
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-but-3-en-2-ylphenyl)-methylcarbamic acid?
The IUPAC name of (2-but-3-en-2-ylphenyl)-methylcarbamic acid (CID 70538258) is (2-but-3-en-2-ylphenyl)-methylcarbamic acid.
What is the SMILES notation for (2-but-3-en-2-ylphenyl)-methylcarbamic acid?
The canonical SMILES for (2-but-3-en-2-ylphenyl)-methylcarbamic acid is C=CC(C)c1ccccc1N(C)C(=O)O.
What is the InChIKey of (2-but-3-en-2-ylphenyl)-methylcarbamic acid?
The InChIKey is NZQRNNGMZVUOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-4-9(2)10-7-5-6-8-11(10)13(3)12(14)15/h4-9H,1H2,2-3H3,(H,14,15).
What are the key properties of (2-but-3-en-2-ylphenyl)-methylcarbamic acid?
(2-but-3-en-2-ylphenyl)-methylcarbamic acid has a molecular weight of 205.26 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-but-3-en-2-ylphenyl)-methylcarbamic acid is sourced from PubChem (CID 70538258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).