3-iminopropyl carbamate

C4H8N2O2 — CID 175309831

IUPAC3-iminopropyl carbamate
SMILES[H]/N=C/CCOC(N)=O
InChIInChI=1S/C4H8N2O2/c5-2-1-3-8-4(6)7/h2,5H,1,3H2,(H2,6,7)/b5-2+
InChIKeyWSBSLMJOWDCYBP-GORDUTHDSA-N
MW116.12 g/mol
LogP0.12
Rot. Bonds3

About 3-iminopropyl carbamate

3-iminopropyl carbamate (PubChem CID 175309831) has the molecular formula C4H8N2O2 and a molecular weight of 116.12 g/mol. Its IUPAC name is 3-iminopropyl carbamate.

Molecular Properties

Compound Name3-iminopropyl carbamate
PubChem CID175309831
Molecular FormulaC4H8N2O2
Molecular Weight116.12 g/mol
Exact Mass116.06
IUPAC Name3-iminopropyl carbamate
SMILES[H]/N=C/CCOC(N)=O
InChIInChI=1S/C4H8N2O2/c5-2-1-3-8-4(6)7/h2,5H,1,3H2,(H2,6,7)/b5-2+
InChIKeyWSBSLMJOWDCYBP-GORDUTHDSA-N
XLogP0.12
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.12
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-iminopropyl carbamate?
The IUPAC name of 3-iminopropyl carbamate (CID 175309831) is 3-iminopropyl carbamate.
What is the SMILES notation for 3-iminopropyl carbamate?
The canonical SMILES for 3-iminopropyl carbamate is [H]/N=C/CCOC(N)=O.
What is the InChIKey of 3-iminopropyl carbamate?
The InChIKey is WSBSLMJOWDCYBP-GORDUTHDSA-N. The full InChI is InChI=1S/C4H8N2O2/c5-2-1-3-8-4(6)7/h2,5H,1,3H2,(H2,6,7)/b5-2+.
What are the key properties of 3-iminopropyl carbamate?
3-iminopropyl carbamate has a molecular weight of 116.12 g/mol, XLogP of 0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iminopropyl carbamate is sourced from PubChem (CID 175309831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).