3-oxopropylcarbamic acid

C4H7NO3 — CID 18930011

IUPAC3-oxopropylcarbamic acid
SMILESO=CCCNC(=O)O
InChIInChI=1S/C4H7NO3/c6-3-1-2-5-4(7)8/h3,5H,1-2H2,(H,7,8)
InChIKeyUXINDELLUJDAFN-UHFFFAOYSA-N
MW117.10 g/mol
LogP-0.16
Rot. Bonds3

About 3-oxopropylcarbamic acid

3-oxopropylcarbamic acid (PubChem CID 18930011) has the molecular formula C4H7NO3 and a molecular weight of 117.10 g/mol. Its IUPAC name is 3-oxopropylcarbamic acid.

Molecular Properties

Compound Name3-oxopropylcarbamic acid
PubChem CID18930011
Molecular FormulaC4H7NO3
Molecular Weight117.10 g/mol
Exact Mass117.04
IUPAC Name3-oxopropylcarbamic acid
SMILESO=CCCNC(=O)O
InChIInChI=1S/C4H7NO3/c6-3-1-2-5-4(7)8/h3,5H,1-2H2,(H,7,8)
InChIKeyUXINDELLUJDAFN-UHFFFAOYSA-N
XLogP-0.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.10
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-oxopropylcarbamic acid?
The IUPAC name of 3-oxopropylcarbamic acid (CID 18930011) is 3-oxopropylcarbamic acid.
What is the SMILES notation for 3-oxopropylcarbamic acid?
The canonical SMILES for 3-oxopropylcarbamic acid is O=CCCNC(=O)O.
What is the InChIKey of 3-oxopropylcarbamic acid?
The InChIKey is UXINDELLUJDAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO3/c6-3-1-2-5-4(7)8/h3,5H,1-2H2,(H,7,8).
What are the key properties of 3-oxopropylcarbamic acid?
3-oxopropylcarbamic acid has a molecular weight of 117.10 g/mol, XLogP of -0.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxopropylcarbamic acid is sourced from PubChem (CID 18930011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).