isocyanatoethane;isocyanic acid

C4H6N2O2 — CID 87805421

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 Nameisocyanatoethane;isocyanic acid
PubChem CID87805421
Molecular FormulaC4H6N2O2
Molecular Weight114.10 g/mol
Exact Mass114.04
IUPAC Nameisocyanatoethane;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
XLogP0.24
TPSA70.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.10
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

isocyanatoethane;silane
CID 174792418
carbonic acid;isocyanatoethane
CID 135150871
carbonic acid;isocyanatoethane
CID 159798113
diisocyanatomethane;isocyanic acid;methane
CID 175002046
1-isocyanatopentane;isocyanic acid
CID 88728305
N,N'-diethylmethanediimine;isocyanatoethane;isothiocyanatoethane
CID 167685038
1,3-diisocyanatopropane;isocyanic acid
CID 174386092
isocyanic acid;methane;propane
CID 174983987
2-isocyanatoethanol;isocyanic acid
CID 146464763
fluorobenzene;isocyanatoethane
CID 174836485
1,2-bis(isocyanatomethyl)-3,4,5,6-tetramethylbenzene;isocyanic acid
CID 174964080
1,6-diisocyanatohexane;N,N-dimethylmethanamine;isocyanic acid
CID 174486746

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).