2-isocyanatoethanol;isocyanic acid

C4H6N2O3 — CID 146464763

IUPAC2-isocyanatoethanol;isocyanic acid
SMILESN=C=O.O=C=NCCO
InChIInChI=1S/C3H5NO2.CHNO/c5-2-1-4-3-6;2-1-3/h5H,1-2H2;2H
InChIKeyACSGMECKKJEHCR-UHFFFAOYSA-N
MW130.10 g/mol
LogP-0.78
Rot. Bonds2

About 2-isocyanatoethanol;isocyanic acid

2-isocyanatoethanol;isocyanic acid (PubChem CID 146464763) has the molecular formula C4H6N2O3 and a molecular weight of 130.10 g/mol. Its IUPAC name is 2-isocyanatoethanol;isocyanic acid.

Molecular Properties

Compound Name2-isocyanatoethanol;isocyanic acid
PubChem CID146464763
Molecular FormulaC4H6N2O3
Molecular Weight130.10 g/mol
Exact Mass130.04
IUPAC Name2-isocyanatoethanol;isocyanic acid
SMILESN=C=O.O=C=NCCO
InChIInChI=1S/C3H5NO2.CHNO/c5-2-1-4-3-6;2-1-3/h5H,1-2H2;2H
InChIKeyACSGMECKKJEHCR-UHFFFAOYSA-N
XLogP-0.78
TPSA90.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.10
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-diisocyanatopropane;isocyanic acid
CID 174386092
1-isocyanatopentane;isocyanic acid
CID 88728305
13-isocyanatotridecan-1-ol
CID 87683685
14-isocyanatotetradecan-1-ol
CID 87683620
9-isocyanatononan-1-ol
CID 87686288
diisocyanatomethane;isocyanic acid;methane
CID 175002046
1,6-diisocyanatohexane;N,N-dimethylmethanamine;isocyanic acid
CID 174486746
1,2-diisocyanatoethane;hydrazine
CID 155127889
isocyanatomethanol
CID 22134319
isocyanatoethane;isocyanic acid
CID 87805421
1,6-diisocyanatohexane;1,5-diisocyanatopentane
CID 23110384
isocyanic acid;propan-1-ol
CID 87862786

Frequently Asked Questions

What is the IUPAC name of 2-isocyanatoethanol;isocyanic acid?
The IUPAC name of 2-isocyanatoethanol;isocyanic acid (CID 146464763) is 2-isocyanatoethanol;isocyanic acid.
What is the SMILES notation for 2-isocyanatoethanol;isocyanic acid?
The canonical SMILES for 2-isocyanatoethanol;isocyanic acid is N=C=O.O=C=NCCO.
What is the InChIKey of 2-isocyanatoethanol;isocyanic acid?
The InChIKey is ACSGMECKKJEHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5NO2.CHNO/c5-2-1-4-3-6;2-1-3/h5H,1-2H2;2H.
What are the key properties of 2-isocyanatoethanol;isocyanic acid?
2-isocyanatoethanol;isocyanic acid has a molecular weight of 130.10 g/mol, XLogP of -0.78, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanatoethanol;isocyanic acid is sourced from PubChem (CID 146464763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).