2-oxohex-3-ynylcarbamic acid

C7H9NO3 — CID 87589537

IUPAC2-oxohex-3-ynylcarbamic acid
SMILESCCC#CC(=O)CNC(=O)O
InChIInChI=1S/C7H9NO3/c1-2-3-4-6(9)5-8-7(10)11/h8H,2,5H2,1H3,(H,10,11)
InChIKeySQIPAEXPWORGOQ-UHFFFAOYSA-N
MW155.15 g/mol
LogP0.24
Rot. Bonds2

About 2-oxohex-3-ynylcarbamic acid

2-oxohex-3-ynylcarbamic acid (PubChem CID 87589537) has the molecular formula C7H9NO3 and a molecular weight of 155.15 g/mol. Its IUPAC name is 2-oxohex-3-ynylcarbamic acid.

Molecular Properties

Compound Name2-oxohex-3-ynylcarbamic acid
PubChem CID87589537
Molecular FormulaC7H9NO3
Molecular Weight155.15 g/mol
Exact Mass155.06
IUPAC Name2-oxohex-3-ynylcarbamic acid
SMILESCCC#CC(=O)CNC(=O)O
InChIInChI=1S/C7H9NO3/c1-2-3-4-6(9)5-8-7(10)11/h8H,2,5H2,1H3,(H,10,11)
InChIKeySQIPAEXPWORGOQ-UHFFFAOYSA-N
XLogP0.24
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.15
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxohex-3-ynylcarbamic acid?
The IUPAC name of 2-oxohex-3-ynylcarbamic acid (CID 87589537) is 2-oxohex-3-ynylcarbamic acid.
What is the SMILES notation for 2-oxohex-3-ynylcarbamic acid?
The canonical SMILES for 2-oxohex-3-ynylcarbamic acid is CCC#CC(=O)CNC(=O)O.
What is the InChIKey of 2-oxohex-3-ynylcarbamic acid?
The InChIKey is SQIPAEXPWORGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3/c1-2-3-4-6(9)5-8-7(10)11/h8H,2,5H2,1H3,(H,10,11).
What are the key properties of 2-oxohex-3-ynylcarbamic acid?
2-oxohex-3-ynylcarbamic acid has a molecular weight of 155.15 g/mol, XLogP of 0.24, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxohex-3-ynylcarbamic acid is sourced from PubChem (CID 87589537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).