isocyanic acid;oxiran-2-ylmethanamine

C4H8N2O2 — CID 172827719

IUPACisocyanic acid;oxiran-2-ylmethanamine
SMILESN=C=O.NCC1CO1
InChIInChI=1S/C3H7NO.CHNO/c4-1-3-2-5-3;2-1-3/h3H,1-2,4H2;2H
InChIKeyVCEZOIBQSMQMQW-UHFFFAOYSA-N
MW116.12 g/mol
LogP-0.76
Rot. Bonds1

About isocyanic acid;oxiran-2-ylmethanamine

isocyanic acid;oxiran-2-ylmethanamine (PubChem CID 172827719) has the molecular formula C4H8N2O2 and a molecular weight of 116.12 g/mol. Its IUPAC name is isocyanic acid;oxiran-2-ylmethanamine.

Molecular Properties

Compound Nameisocyanic acid;oxiran-2-ylmethanamine
PubChem CID172827719
Molecular FormulaC4H8N2O2
Molecular Weight116.12 g/mol
Exact Mass116.06
IUPAC Nameisocyanic acid;oxiran-2-ylmethanamine
SMILESN=C=O.NCC1CO1
InChIInChI=1S/C3H7NO.CHNO/c4-1-3-2-5-3;2-1-3/h3H,1-2,4H2;2H
InChIKeyVCEZOIBQSMQMQW-UHFFFAOYSA-N
XLogP-0.76
TPSA79.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.12
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of isocyanic acid;oxiran-2-ylmethanamine?
The IUPAC name of isocyanic acid;oxiran-2-ylmethanamine (CID 172827719) is isocyanic acid;oxiran-2-ylmethanamine.
What is the SMILES notation for isocyanic acid;oxiran-2-ylmethanamine?
The canonical SMILES for isocyanic acid;oxiran-2-ylmethanamine is N=C=O.NCC1CO1.
What is the InChIKey of isocyanic acid;oxiran-2-ylmethanamine?
The InChIKey is VCEZOIBQSMQMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NO.CHNO/c4-1-3-2-5-3;2-1-3/h3H,1-2,4H2;2H.
What are the key properties of isocyanic acid;oxiran-2-ylmethanamine?
isocyanic acid;oxiran-2-ylmethanamine has a molecular weight of 116.12 g/mol, XLogP of -0.76, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;oxiran-2-ylmethanamine is sourced from PubChem (CID 172827719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).