butane;ethane;isocyanic acid

C8H18N2O2 — CID 175178457

IUPACbutane;ethane;isocyanic acid
SMILESCC.CCCC.N=C=O.N=C=O
InChIInChI=1S/C4H10.C2H6.2CHNO/c1-3-4-2;1-2;2*2-1-3/h3-4H2,1-2H3;1-2H3;2*2H
InChIKeySFMWZOPMOOOFOU-UHFFFAOYSA-N
MW174.24 g/mol
LogP2.63
Rot. Bonds1

About butane;ethane;isocyanic acid

butane;ethane;isocyanic acid (PubChem CID 175178457) has the molecular formula C8H18N2O2 and a molecular weight of 174.24 g/mol. Its IUPAC name is butane;ethane;isocyanic acid.

Molecular Properties

Compound Namebutane;ethane;isocyanic acid
PubChem CID175178457
Molecular FormulaC8H18N2O2
Molecular Weight174.24 g/mol
Exact Mass174.14
IUPAC Namebutane;ethane;isocyanic acid
SMILESCC.CCCC.N=C=O.N=C=O
InChIInChI=1S/C4H10.C2H6.2CHNO/c1-3-4-2;1-2;2*2-1-3/h3-4H2,1-2H3;1-2H3;2*2H
InChIKeySFMWZOPMOOOFOU-UHFFFAOYSA-N
XLogP2.63
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 52.63
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of butane;ethane;isocyanic acid?
The IUPAC name of butane;ethane;isocyanic acid (CID 175178457) is butane;ethane;isocyanic acid.
What is the SMILES notation for butane;ethane;isocyanic acid?
The canonical SMILES for butane;ethane;isocyanic acid is CC.CCCC.N=C=O.N=C=O.
What is the InChIKey of butane;ethane;isocyanic acid?
The InChIKey is SFMWZOPMOOOFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10.C2H6.2CHNO/c1-3-4-2;1-2;2*2-1-3/h3-4H2,1-2H3;1-2H3;2*2H.
What are the key properties of butane;ethane;isocyanic acid?
butane;ethane;isocyanic acid has a molecular weight of 174.24 g/mol, XLogP of 2.63, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethane;isocyanic acid is sourced from PubChem (CID 175178457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).