4-cyanobut-3-enylcarbamic acid

C6H8N2O2 — CID 173195058

IUPAC4-cyanobut-3-enylcarbamic acid
SMILESN#CC=CCCNC(=O)O
InChIInChI=1S/C6H8N2O2/c7-4-2-1-3-5-8-6(9)10/h1-2,8H,3,5H2,(H,9,10)
InChIKeyUSNSQZXCDAPBPC-UHFFFAOYSA-N
MW140.14 g/mol
LogP0.72
Rot. Bonds3

About 4-cyanobut-3-enylcarbamic acid

4-cyanobut-3-enylcarbamic acid (PubChem CID 173195058) has the molecular formula C6H8N2O2 and a molecular weight of 140.14 g/mol. Its IUPAC name is 4-cyanobut-3-enylcarbamic acid.

Molecular Properties

Compound Name4-cyanobut-3-enylcarbamic acid
PubChem CID173195058
Molecular FormulaC6H8N2O2
Molecular Weight140.14 g/mol
Exact Mass140.06
IUPAC Name4-cyanobut-3-enylcarbamic acid
SMILESN#CC=CCCNC(=O)O
InChIInChI=1S/C6H8N2O2/c7-4-2-1-3-5-8-6(9)10/h1-2,8H,3,5H2,(H,9,10)
InChIKeyUSNSQZXCDAPBPC-UHFFFAOYSA-N
XLogP0.72
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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[(E)-4-phenylbut-3-enyl]carbamic acid
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methyl (E)-11-cyanoundec-10-enoate
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methyl 4-cyanobut-3-enoate
CID 70503056
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(Z)-3-cyano-N-ethylprop-2-enamide
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Frequently Asked Questions

What is the IUPAC name of 4-cyanobut-3-enylcarbamic acid?
The IUPAC name of 4-cyanobut-3-enylcarbamic acid (CID 173195058) is 4-cyanobut-3-enylcarbamic acid.
What is the SMILES notation for 4-cyanobut-3-enylcarbamic acid?
The canonical SMILES for 4-cyanobut-3-enylcarbamic acid is N#CC=CCCNC(=O)O.
What is the InChIKey of 4-cyanobut-3-enylcarbamic acid?
The InChIKey is USNSQZXCDAPBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2/c7-4-2-1-3-5-8-6(9)10/h1-2,8H,3,5H2,(H,9,10).
What are the key properties of 4-cyanobut-3-enylcarbamic acid?
4-cyanobut-3-enylcarbamic acid has a molecular weight of 140.14 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyanobut-3-enylcarbamic acid is sourced from PubChem (CID 173195058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).