isocyanatomethyl 2-isocyanatopropanoate;methane

C8H14N2O4 — CID 160637378

IUPACisocyanatomethyl 2-isocyanatopropanoate;methane
SMILESC.C.CC(N=C=O)C(=O)OCN=C=O
InChIInChI=1S/C6H6N2O4.2CH4/c1-5(8-3-10)6(11)12-4-7-2-9;;/h5H,4H2,1H3;2*1H4
InChIKeyRISFRDABSCZNPY-UHFFFAOYSA-N
MW202.21 g/mol
LogP0.82
Rot. Bonds4

About isocyanatomethyl 2-isocyanatopropanoate;methane

isocyanatomethyl 2-isocyanatopropanoate;methane (PubChem CID 160637378) has the molecular formula C8H14N2O4 and a molecular weight of 202.21 g/mol. Its IUPAC name is isocyanatomethyl 2-isocyanatopropanoate;methane.

Molecular Properties

Compound Nameisocyanatomethyl 2-isocyanatopropanoate;methane
PubChem CID160637378
Molecular FormulaC8H14N2O4
Molecular Weight202.21 g/mol
Exact Mass202.10
IUPAC Nameisocyanatomethyl 2-isocyanatopropanoate;methane
SMILESC.C.CC(N=C=O)C(=O)OCN=C=O
InChIInChI=1S/C6H6N2O4.2CH4/c1-5(8-3-10)6(11)12-4-7-2-9;;/h5H,4H2,1H3;2*1H4
InChIKeyRISFRDABSCZNPY-UHFFFAOYSA-N
XLogP0.82
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propyl (2S)-2-isocyanatopropanoate
CID 165446416
propyl 2-isocyanatopropanoate
CID 87128241
isocyanatomethyl 2-methylprop-2-enoate
CID 15109956
dipropan-2-yl (2S)-2-isocyanatobutanedioate
CID 131850543
bis(isocyanatomethyl) benzene-1,2-dicarboxylate
CID 158476456
2-isocyanatoethyl 3-methyl-2-propan-2-ylbutanoate
CID 134301739
ethyl (2S,3S)-2-isocyanato-3-methylpentanoate
CID 28505664
4-isocyanatobutyl 2-methylpropanoate
CID 163727175
ethyl (2S)-2,6-diisocyanatohexanoate
CID 71440643
ethyl 2,6-diisocyanatohexanoate
CID 10013919
methyl (2S)-3-hydroxy-2-isocyanatobutanoate
CID 88576640
1,3-diisocyanatobutane
CID 22019922

Frequently Asked Questions

What is the IUPAC name of isocyanatomethyl 2-isocyanatopropanoate;methane?
The IUPAC name of isocyanatomethyl 2-isocyanatopropanoate;methane (CID 160637378) is isocyanatomethyl 2-isocyanatopropanoate;methane.
What is the SMILES notation for isocyanatomethyl 2-isocyanatopropanoate;methane?
The canonical SMILES for isocyanatomethyl 2-isocyanatopropanoate;methane is C.C.CC(N=C=O)C(=O)OCN=C=O.
What is the InChIKey of isocyanatomethyl 2-isocyanatopropanoate;methane?
The InChIKey is RISFRDABSCZNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O4.2CH4/c1-5(8-3-10)6(11)12-4-7-2-9;;/h5H,4H2,1H3;2*1H4.
What are the key properties of isocyanatomethyl 2-isocyanatopropanoate;methane?
isocyanatomethyl 2-isocyanatopropanoate;methane has a molecular weight of 202.21 g/mol, XLogP of 0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanatomethyl 2-isocyanatopropanoate;methane is sourced from PubChem (CID 160637378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).