pentylidenecarbamic acid

C6H11NO2 — CID 91272189

IUPACpentylidenecarbamic acid
SMILESCCCCC=NC(=O)O
InChIInChI=1S/C6H11NO2/c1-2-3-4-5-7-6(8)9/h5H,2-4H2,1H3,(H,8,9)
InChIKeyUFSMLGSWPHJOKO-UHFFFAOYSA-N
MW129.16 g/mol
LogP1.93
Rot. Bonds3

About pentylidenecarbamic acid

pentylidenecarbamic acid (PubChem CID 91272189) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is pentylidenecarbamic acid.

Molecular Properties

Compound Namepentylidenecarbamic acid
PubChem CID91272189
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Namepentylidenecarbamic acid
SMILESCCCCC=NC(=O)O
InChIInChI=1S/C6H11NO2/c1-2-3-4-5-7-6(8)9/h5H,2-4H2,1H3,(H,8,9)
InChIKeyUFSMLGSWPHJOKO-UHFFFAOYSA-N
XLogP1.93
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pentylidenecarbamic acid?
The IUPAC name of pentylidenecarbamic acid (CID 91272189) is pentylidenecarbamic acid.
What is the SMILES notation for pentylidenecarbamic acid?
The canonical SMILES for pentylidenecarbamic acid is CCCCC=NC(=O)O.
What is the InChIKey of pentylidenecarbamic acid?
The InChIKey is UFSMLGSWPHJOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2/c1-2-3-4-5-7-6(8)9/h5H,2-4H2,1H3,(H,8,9).
What are the key properties of pentylidenecarbamic acid?
pentylidenecarbamic acid has a molecular weight of 129.16 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentylidenecarbamic acid is sourced from PubChem (CID 91272189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).