carbonic acid;isocyanatoethane

C4H7NO4 — CID 159798113

IUPACcarbonic acid;isocyanatoethane
SMILESCCN=C=O.O=C(O)O
InChIInChI=1S/C3H5NO.CH2O3/c1-2-4-3-5;2-1(3)4/h2H2,1H3;(H2,2,3,4)
InChIKeyNJKVRBWQSKKDJR-UHFFFAOYSA-N
MW133.10 g/mol
LogP0.56
Rot. Bonds1

About carbonic acid;isocyanatoethane

carbonic acid;isocyanatoethane (PubChem CID 159798113) has the molecular formula C4H7NO4 and a molecular weight of 133.10 g/mol. Its IUPAC name is carbonic acid;isocyanatoethane.

Molecular Properties

Compound Namecarbonic acid;isocyanatoethane
PubChem CID159798113
Molecular FormulaC4H7NO4
Molecular Weight133.10 g/mol
Exact Mass133.04
IUPAC Namecarbonic acid;isocyanatoethane
SMILESCCN=C=O.O=C(O)O
InChIInChI=1S/C3H5NO.CH2O3/c1-2-4-3-5;2-1(3)4/h2H2,1H3;(H2,2,3,4)
InChIKeyNJKVRBWQSKKDJR-UHFFFAOYSA-N
XLogP0.56
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.10
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

carbonic acid;isocyanatoethane
CID 135150871
isocyanatoethane;silane
CID 174792418
isocyanatoethane;isocyanic acid
CID 87805421
acetic acid;formic acid;isocyanatoethane;methylimino(oxo)methane
CID 158266010
ethyl 2-methylprop-2-enoate;isocyanatoethane
CID 158793197
fluorobenzene;isocyanatoethane
CID 174836485
N,N'-diethylmethanediimine;isocyanatoethane;isothiocyanatoethane
CID 167685038
carbonic acid;propane
CID 87396872
4-isocyanato-3,3-dimethylbutanoic acid
CID 147028528
isocyanatomethanol
CID 22134319
triethyl(2-isocyanatoethyl)silane
CID 87128357
1-isocyanatobutan-2-ol
CID 20685313

Frequently Asked Questions

What is the IUPAC name of carbonic acid;isocyanatoethane?
The IUPAC name of carbonic acid;isocyanatoethane (CID 159798113) is carbonic acid;isocyanatoethane.
What is the SMILES notation for carbonic acid;isocyanatoethane?
The canonical SMILES for carbonic acid;isocyanatoethane is CCN=C=O.O=C(O)O.
What is the InChIKey of carbonic acid;isocyanatoethane?
The InChIKey is NJKVRBWQSKKDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5NO.CH2O3/c1-2-4-3-5;2-1(3)4/h2H2,1H3;(H2,2,3,4).
What are the key properties of carbonic acid;isocyanatoethane?
carbonic acid;isocyanatoethane has a molecular weight of 133.10 g/mol, XLogP of 0.56, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;isocyanatoethane is sourced from PubChem (CID 159798113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).