Isocyanatoethane;isocyanic acid

Name: Isocyanatoethane;isocyanic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₄H₆N₂O₂ — CID 87805421

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACisocyanatoethane;isocyanic acid

SMILESCCN=C=O.N=C=O

InChIInChI=1S/C3H5NO.CHNO/c1-2-4-3-5;2-1-3/h2H2,1H3;2H

InChIKeyFNVBLSOUJCZJFT-UHFFFAOYSA-N

MW114.10 g/mol

LogP0.24

Rot. Bonds1

About Isocyanatoethane;isocyanic acid

Isocyanatoethane;isocyanic acid (PubChem CID 87805421) has the molecular formula C₄H₆N₂O₂ and a molecular weight of 114.10 g/mol. Its IUPAC name is isocyanatoethane;isocyanic acid.

Molecular Properties

Compound Name	Isocyanatoethane;isocyanic acid
PubChem CID	87805421
Molecular Formula	C₄H₆N₂O₂
Molecular Weight	114.10 g/mol
Exact Mass	114.04
IUPAC Name	isocyanatoethane;isocyanic acid
SMILES	CCN=C=O.N=C=O
InChI	InChI=1S/C3H5NO.CHNO/c1-2-4-3-5;2-1-3/h2H2,1H3;2H
InChIKey	FNVBLSOUJCZJFT-UHFFFAOYSA-N
XLogP	0.24
TPSA	70.35 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	1
Heavy Atoms	8
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	114.10
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Isocyanatoethane;isocyanic acid?

The IUPAC name of Isocyanatoethane;isocyanic acid (CID 87805421) is isocyanatoethane;isocyanic acid.

What is the SMILES notation for Isocyanatoethane;isocyanic acid?

The canonical SMILES for Isocyanatoethane;isocyanic acid is CCN=C=O.N=C=O.

What is the InChIKey of Isocyanatoethane;isocyanic acid?

The InChIKey is FNVBLSOUJCZJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5NO.CHNO/c1-2-4-3-5;2-1-3/h2H2,1H3;2H.

What are the key properties of Isocyanatoethane;isocyanic acid?

Isocyanatoethane;isocyanic acid has a molecular weight of 114.10 g/mol, XLogP of 0.24, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Isocyanatoethane;isocyanic acid is sourced from PubChem (CID 87805421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 87805421 — identifiers, structure, computed properties (public domain)

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