butylcarbamic acid

C5H11NO2 — CID 3026651

IUPACbutylcarbamic acid
SMILESCCCCNC(=O)O
InChIInChI=1S/C5H11NO2/c1-2-3-4-6-5(7)8/h6H,2-4H2,1H3,(H,7,8)
InChIKeyZZHGIUCYKGFIPV-UHFFFAOYSA-N
MW117.15 g/mol
LogP1.05
Rot. Bonds3

About butylcarbamic acid

butylcarbamic acid (PubChem CID 3026651) has the molecular formula C5H11NO2 and a molecular weight of 117.15 g/mol. Its IUPAC name is butylcarbamic acid.

Molecular Properties

Compound Namebutylcarbamic acid
PubChem CID3026651
Molecular FormulaC5H11NO2
Molecular Weight117.15 g/mol
Exact Mass117.08
IUPAC Namebutylcarbamic acid
SMILESCCCCNC(=O)O
InChIInChI=1S/C5H11NO2/c1-2-3-4-6-5(7)8/h6H,2-4H2,1H3,(H,7,8)
InChIKeyZZHGIUCYKGFIPV-UHFFFAOYSA-N
XLogP1.05
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.15
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

butylcarbamic acid;zinc
CID 141049802
aziridine;octadecylcarbamic acid
CID 88639919
ethane;propylcarbamic acid
CID 155733503
1-butyl-3-[4-(butylcarbamoylamino)butyl]urea
CID 161375219
butylcarbamic acid;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluoroundecan-1-ol
CID 157421110
heptanal;hexylcarbamic acid
CID 158316661
7-(butoxycarbonylamino)heptylcarbamic acid
CID 139823149
butylcarbamoylazanium
CID 143909883
N-butyl-1-phosphanylformamide
CID 89204579
N-butylcarbamoyl chloride
CID 14251115
N-butylacetamide;propanoic acid
CID 87146552
3-methyloctylcarbamic acid
CID 176952231

Frequently Asked Questions

What is the IUPAC name of butylcarbamic acid?
The IUPAC name of butylcarbamic acid (CID 3026651) is butylcarbamic acid.
What is the SMILES notation for butylcarbamic acid?
The canonical SMILES for butylcarbamic acid is CCCCNC(=O)O.
What is the InChIKey of butylcarbamic acid?
The InChIKey is ZZHGIUCYKGFIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2/c1-2-3-4-6-5(7)8/h6H,2-4H2,1H3,(H,7,8).
What are the key properties of butylcarbamic acid?
butylcarbamic acid has a molecular weight of 117.15 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butylcarbamic acid is sourced from PubChem (CID 3026651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).