N-butylcarbamate

C5H10NO2- — CID 5247103

IUPACN-butylcarbamate
SMILESCCCCNC(=O)[O-]
InChIInChI=1S/C5H11NO2/c1-2-3-4-6-5(7)8/h6H,2-4H2,1H3,(H,7,8)/p-1
InChIKeyZZHGIUCYKGFIPV-UHFFFAOYSA-M
MW116.14 g/mol
LogP-0.28
Rot. Bonds3

About N-butylcarbamate

N-butylcarbamate (PubChem CID 5247103) has the molecular formula C5H10NO2- and a molecular weight of 116.14 g/mol. Its IUPAC name is N-butylcarbamate.

Molecular Properties

Compound NameN-butylcarbamate
PubChem CID5247103
Molecular FormulaC5H10NO2-
Molecular Weight116.14 g/mol
Exact Mass116.07
IUPAC NameN-butylcarbamate
SMILESCCCCNC(=O)[O-]
InChIInChI=1S/C5H11NO2/c1-2-3-4-6-5(7)8/h6H,2-4H2,1H3,(H,7,8)/p-1
InChIKeyZZHGIUCYKGFIPV-UHFFFAOYSA-M
XLogP-0.28
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.14
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-butylcarbamate?
The IUPAC name of N-butylcarbamate (CID 5247103) is N-butylcarbamate.
What is the SMILES notation for N-butylcarbamate?
The canonical SMILES for N-butylcarbamate is CCCCNC(=O)[O-].
What is the InChIKey of N-butylcarbamate?
The InChIKey is ZZHGIUCYKGFIPV-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H11NO2/c1-2-3-4-6-5(7)8/h6H,2-4H2,1H3,(H,7,8)/p-1.
What are the key properties of N-butylcarbamate?
N-butylcarbamate has a molecular weight of 116.14 g/mol, XLogP of -0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butylcarbamate is sourced from PubChem (CID 5247103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).