butyl N-formylcarbamate

C6H11NO3 — CID 54037941

IUPACbutyl N-formylcarbamate
SMILESCCCCOC(=O)NC=O
InChIInChI=1S/C6H11NO3/c1-2-3-4-10-6(9)7-5-8/h5H,2-4H2,1H3,(H,7,8,9)
InChIKeyGNNJJDRRUPKTKH-UHFFFAOYSA-N
MW145.16 g/mol
LogP0.67
Rot. Bonds4

About butyl N-formylcarbamate

butyl N-formylcarbamate (PubChem CID 54037941) has the molecular formula C6H11NO3 and a molecular weight of 145.16 g/mol. Its IUPAC name is butyl N-formylcarbamate.

Molecular Properties

Compound Namebutyl N-formylcarbamate
PubChem CID54037941
Molecular FormulaC6H11NO3
Molecular Weight145.16 g/mol
Exact Mass145.07
IUPAC Namebutyl N-formylcarbamate
SMILESCCCCOC(=O)NC=O
InChIInChI=1S/C6H11NO3/c1-2-3-4-10-6(9)7-5-8/h5H,2-4H2,1H3,(H,7,8,9)
InChIKeyGNNJJDRRUPKTKH-UHFFFAOYSA-N
XLogP0.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl N-formylcarbamate?
The IUPAC name of butyl N-formylcarbamate (CID 54037941) is butyl N-formylcarbamate.
What is the SMILES notation for butyl N-formylcarbamate?
The canonical SMILES for butyl N-formylcarbamate is CCCCOC(=O)NC=O.
What is the InChIKey of butyl N-formylcarbamate?
The InChIKey is GNNJJDRRUPKTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO3/c1-2-3-4-10-6(9)7-5-8/h5H,2-4H2,1H3,(H,7,8,9).
What are the key properties of butyl N-formylcarbamate?
butyl N-formylcarbamate has a molecular weight of 145.16 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-formylcarbamate is sourced from PubChem (CID 54037941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).