3-isocyanatopropyl carbamate

C5H8N2O3 — CID 154491436

IUPAC3-isocyanatopropyl carbamate
SMILESNC(=O)OCCCN=C=O
InChIInChI=1S/C5H8N2O3/c6-5(9)10-3-1-2-7-4-8/h1-3H2,(H2,6,9)
InChIKeyKZTBNSSOJJAUSH-UHFFFAOYSA-N
MW144.13 g/mol
LogP-0.19
Rot. Bonds4

About 3-isocyanatopropyl carbamate

3-isocyanatopropyl carbamate (PubChem CID 154491436) has the molecular formula C5H8N2O3 and a molecular weight of 144.13 g/mol. Its IUPAC name is 3-isocyanatopropyl carbamate.

Molecular Properties

Compound Name3-isocyanatopropyl carbamate
PubChem CID154491436
Molecular FormulaC5H8N2O3
Molecular Weight144.13 g/mol
Exact Mass144.05
IUPAC Name3-isocyanatopropyl carbamate
SMILESNC(=O)OCCCN=C=O
InChIInChI=1S/C5H8N2O3/c6-5(9)10-3-1-2-7-4-8/h1-3H2,(H2,6,9)
InChIKeyKZTBNSSOJJAUSH-UHFFFAOYSA-N
XLogP-0.19
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-isocyanatopropyl carbamate?
The IUPAC name of 3-isocyanatopropyl carbamate (CID 154491436) is 3-isocyanatopropyl carbamate.
What is the SMILES notation for 3-isocyanatopropyl carbamate?
The canonical SMILES for 3-isocyanatopropyl carbamate is NC(=O)OCCCN=C=O.
What is the InChIKey of 3-isocyanatopropyl carbamate?
The InChIKey is KZTBNSSOJJAUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O3/c6-5(9)10-3-1-2-7-4-8/h1-3H2,(H2,6,9).
What are the key properties of 3-isocyanatopropyl carbamate?
3-isocyanatopropyl carbamate has a molecular weight of 144.13 g/mol, XLogP of -0.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanatopropyl carbamate is sourced from PubChem (CID 154491436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).