isocyanatoethane;2-isocyanatopropane

C7H12N2O2 — CID 19748904

IUPACisocyanatoethane;2-isocyanatopropane
SMILESCC(C)N=C=O.CCN=C=O
InChIInChI=1S/C4H7NO.C3H5NO/c1-4(2)5-3-6;1-2-4-3-5/h4H,1-2H3;2H2,1H3
InChIKeyYCONYRSBPRIFIL-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.07
Rot. Bonds2

About isocyanatoethane;2-isocyanatopropane

isocyanatoethane;2-isocyanatopropane (PubChem CID 19748904) has the molecular formula C7H12N2O2 and a molecular weight of 156.18 g/mol. Its IUPAC name is isocyanatoethane;2-isocyanatopropane.

Molecular Properties

Compound Nameisocyanatoethane;2-isocyanatopropane
PubChem CID19748904
Molecular FormulaC7H12N2O2
Molecular Weight156.18 g/mol
Exact Mass156.09
IUPAC Nameisocyanatoethane;2-isocyanatopropane
SMILESCC(C)N=C=O.CCN=C=O
InChIInChI=1S/C4H7NO.C3H5NO/c1-4(2)5-3-6;1-2-4-3-5/h4H,1-2H3;2H2,1H3
InChIKeyYCONYRSBPRIFIL-UHFFFAOYSA-N
XLogP1.07
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.07
H-Bond Donors ≤ 50
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 isocyanatoethane;2-isocyanatopropane?
The IUPAC name of isocyanatoethane;2-isocyanatopropane (CID 19748904) is isocyanatoethane;2-isocyanatopropane.
What is the SMILES notation for isocyanatoethane;2-isocyanatopropane?
The canonical SMILES for isocyanatoethane;2-isocyanatopropane is CC(C)N=C=O.CCN=C=O.
What is the InChIKey of isocyanatoethane;2-isocyanatopropane?
The InChIKey is YCONYRSBPRIFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO.C3H5NO/c1-4(2)5-3-6;1-2-4-3-5/h4H,1-2H3;2H2,1H3.
What are the key properties of isocyanatoethane;2-isocyanatopropane?
isocyanatoethane;2-isocyanatopropane has a molecular weight of 156.18 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanatoethane;2-isocyanatopropane is sourced from PubChem (CID 19748904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).