isocyanic acid;methyl formate

C3H5NO3 — CID 158339067

IUPACisocyanic acid;methyl formate
SMILESCOC=O.N=C=O
InChIInChI=1S/C2H4O2.CHNO/c1-4-2-3;2-1-3/h2H,1H3;2H
InChIKeyGQYAYPKBTRAJJS-UHFFFAOYSA-N
MW103.08 g/mol
LogP-0.31
Rot. Bonds1

About isocyanic acid;methyl formate

isocyanic acid;methyl formate (PubChem CID 158339067) has the molecular formula C3H5NO3 and a molecular weight of 103.08 g/mol. Its IUPAC name is isocyanic acid;methyl formate.

Molecular Properties

Compound Nameisocyanic acid;methyl formate
PubChem CID158339067
Molecular FormulaC3H5NO3
Molecular Weight103.08 g/mol
Exact Mass103.03
IUPAC Nameisocyanic acid;methyl formate
SMILESCOC=O.N=C=O
InChIInChI=1S/C2H4O2.CHNO/c1-4-2-3;2-1-3/h2H,1H3;2H
InChIKeyGQYAYPKBTRAJJS-UHFFFAOYSA-N
XLogP-0.31
TPSA67.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500103.08
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

isocyanic acid;methoxysilane
CID 174614170
methane;methyl formate
CID 162150401
hydron;methyl formate
CID 173190969
methyl formate;N-methylmethanamine
CID 157043378
methyl formate tritetrafluoroborate
CID 173380187
1,2,3,4,5,6-hexamethylbenzene;isocyanic acid
CID 87060336
cyclobutylidenemethanone;methyl formate
CID 161332230
fluoromethane;isocyanic acid
CID 174867552
ethane;isocyanic acid;trihydrate
CID 174647363
isocyanic acid;sulfane
CID 161242825
isocyanic acid;hydrate
CID 19755102
isocyanic acid;hydroiodide
CID 88505610

Frequently Asked Questions

What is the IUPAC name of isocyanic acid;methyl formate?
The IUPAC name of isocyanic acid;methyl formate (CID 158339067) is isocyanic acid;methyl formate.
What is the SMILES notation for isocyanic acid;methyl formate?
The canonical SMILES for isocyanic acid;methyl formate is COC=O.N=C=O.
What is the InChIKey of isocyanic acid;methyl formate?
The InChIKey is GQYAYPKBTRAJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4O2.CHNO/c1-4-2-3;2-1-3/h2H,1H3;2H.
What are the key properties of isocyanic acid;methyl formate?
isocyanic acid;methyl formate has a molecular weight of 103.08 g/mol, XLogP of -0.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;methyl formate is sourced from PubChem (CID 158339067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).