2-methylbut-3-en-2-ylcarbamic acid

C6H11NO2 — CID 90034682

IUPAC2-methylbut-3-en-2-ylcarbamic acid
SMILESC=CC(C)(C)NC(=O)O
InChIInChI=1S/C6H11NO2/c1-4-6(2,3)7-5(8)9/h4,7H,1H2,2-3H3,(H,8,9)
InChIKeyHNQRNZSLIOQEFA-UHFFFAOYSA-N
MW129.16 g/mol
LogP1.22
Rot. Bonds2

About 2-methylbut-3-en-2-ylcarbamic acid

2-methylbut-3-en-2-ylcarbamic acid (PubChem CID 90034682) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is 2-methylbut-3-en-2-ylcarbamic acid.

Molecular Properties

Compound Name2-methylbut-3-en-2-ylcarbamic acid
PubChem CID90034682
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Name2-methylbut-3-en-2-ylcarbamic acid
SMILESC=CC(C)(C)NC(=O)O
InChIInChI=1S/C6H11NO2/c1-4-6(2,3)7-5(8)9/h4,7H,1H2,2-3H3,(H,8,9)
InChIKeyHNQRNZSLIOQEFA-UHFFFAOYSA-N
XLogP1.22
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 51.22
H-Bond Donors ≤ 52
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-methylbut-3-en-2-ylcarbamic acid?
The IUPAC name of 2-methylbut-3-en-2-ylcarbamic acid (CID 90034682) is 2-methylbut-3-en-2-ylcarbamic acid.
What is the SMILES notation for 2-methylbut-3-en-2-ylcarbamic acid?
The canonical SMILES for 2-methylbut-3-en-2-ylcarbamic acid is C=CC(C)(C)NC(=O)O.
What is the InChIKey of 2-methylbut-3-en-2-ylcarbamic acid?
The InChIKey is HNQRNZSLIOQEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2/c1-4-6(2,3)7-5(8)9/h4,7H,1H2,2-3H3,(H,8,9).
What are the key properties of 2-methylbut-3-en-2-ylcarbamic acid?
2-methylbut-3-en-2-ylcarbamic acid has a molecular weight of 129.16 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-3-en-2-ylcarbamic acid is sourced from PubChem (CID 90034682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).