isocyanic acid;methane

C5H8N4O4 — CID 172817116

IUPACisocyanic acid;methane
SMILESC.N=C=O.N=C=O.N=C=O.N=C=O
InChIInChI=1S/4CHNO.CH4/c4*2-1-3;/h4*2H;1H4
InChIKeySYMIPEXJHQNIKB-UHFFFAOYSA-N
MW188.14 g/mol
LogP0.24
Rot. Bonds

About isocyanic acid;methane

isocyanic acid;methane (PubChem CID 172817116) has the molecular formula C5H8N4O4 and a molecular weight of 188.14 g/mol. Its IUPAC name is isocyanic acid;methane.

Molecular Properties

Compound Nameisocyanic acid;methane
PubChem CID172817116
Molecular FormulaC5H8N4O4
Molecular Weight188.14 g/mol
Exact Mass188.05
IUPAC Nameisocyanic acid;methane
SMILESC.N=C=O.N=C=O.N=C=O.N=C=O
InChIInChI=1S/4CHNO.CH4/c4*2-1-3;/h4*2H;1H4
InChIKeySYMIPEXJHQNIKB-UHFFFAOYSA-N
XLogP0.24
TPSA163.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.14
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 160225155
CID 160225155
CID 172751455
CID 172751455
CID 172811009
CID 172811009
CID 172828703
CID 172828703
CID 172860802
CID 172860802
CID 172995188
CID 172995188
CID 172995972
CID 172995972
CID 173019589
CID 173019589
CID 173039301
CID 173039301
CID 173055719
CID 173055719
CID 173055730
CID 173055730
CID 173080947
CID 173080947

Frequently Asked Questions

What is the IUPAC name of isocyanic acid;methane?
The IUPAC name of isocyanic acid;methane (CID 172817116) is isocyanic acid;methane.
What is the SMILES notation for isocyanic acid;methane?
The canonical SMILES for isocyanic acid;methane is C.N=C=O.N=C=O.N=C=O.N=C=O.
What is the InChIKey of isocyanic acid;methane?
The InChIKey is SYMIPEXJHQNIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/4CHNO.CH4/c4*2-1-3;/h4*2H;1H4.
What are the key properties of isocyanic acid;methane?
isocyanic acid;methane has a molecular weight of 188.14 g/mol, XLogP of 0.24, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;methane is sourced from PubChem (CID 172817116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).