5-isocyanato-4-isocyanatooxy-2-methylpent-1-en-3-one

C8H8N2O4 — CID 19604704

IUPAC5-isocyanato-4-isocyanatooxy-2-methylpent-1-en-3-one
SMILESC=C(C)C(=O)C(CN=C=O)ON=C=O
InChIInChI=1S/C8H8N2O4/c1-6(2)8(13)7(3-9-4-11)14-10-5-12/h7H,1,3H2,2H3
InChIKeyPWABIUAMOGKDCE-UHFFFAOYSA-N
MW196.16 g/mol
LogP0.10
Rot. Bonds6

About 5-isocyanato-4-isocyanatooxy-2-methylpent-1-en-3-one

5-isocyanato-4-isocyanatooxy-2-methylpent-1-en-3-one (PubChem CID 19604704) has the molecular formula C8H8N2O4 and a molecular weight of 196.16 g/mol. Its IUPAC name is 5-isocyanato-4-isocyanatooxy-2-methylpent-1-en-3-one.

Molecular Properties

Compound Name5-isocyanato-4-isocyanatooxy-2-methylpent-1-en-3-one
PubChem CID19604704
Molecular FormulaC8H8N2O4
Molecular Weight196.16 g/mol
Exact Mass196.05
IUPAC Name5-isocyanato-4-isocyanatooxy-2-methylpent-1-en-3-one
SMILESC=C(C)C(=O)C(CN=C=O)ON=C=O
InChIInChI=1S/C8H8N2O4/c1-6(2)8(13)7(3-9-4-11)14-10-5-12/h7H,1,3H2,2H3
InChIKeyPWABIUAMOGKDCE-UHFFFAOYSA-N
XLogP0.10
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 50.10
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

isocyanatomethyl 2-methylprop-2-enoate
CID 15109956
[4-isocyanato-3-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 154337142
(1-chloro-2-isocyanatoethyl) acetate
CID 12509708
1,1-diethoxy-3-methylbut-3-en-2-one
CID 79495451
ethyl 2-methylprop-2-enoate;isocyanatoethane
CID 158793197
4-ethoxy-2-methylhept-1-en-3-one
CID 116707899
6-isocyanato-2-methylhex-1-en-3-one
CID 23105048
2-chloro-1-isocyanato-3-methylbutane
CID 57195138
4-(9H-fluoren-1-yl)-5-isocyanato-2-methylpent-1-en-3-one
CID 151132636
1-isocyanatopropan-2-yl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 174829379
(3-isocyanato-2-methyl-1-prop-2-enoyloxypropyl) prop-2-enoate
CID 165178525
1-isocyanatobutan-2-ol
CID 20685313

Frequently Asked Questions

What is the IUPAC name of 5-isocyanato-4-isocyanatooxy-2-methylpent-1-en-3-one?
The IUPAC name of 5-isocyanato-4-isocyanatooxy-2-methylpent-1-en-3-one (CID 19604704) is 5-isocyanato-4-isocyanatooxy-2-methylpent-1-en-3-one.
What is the SMILES notation for 5-isocyanato-4-isocyanatooxy-2-methylpent-1-en-3-one?
The canonical SMILES for 5-isocyanato-4-isocyanatooxy-2-methylpent-1-en-3-one is C=C(C)C(=O)C(CN=C=O)ON=C=O.
What is the InChIKey of 5-isocyanato-4-isocyanatooxy-2-methylpent-1-en-3-one?
The InChIKey is PWABIUAMOGKDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O4/c1-6(2)8(13)7(3-9-4-11)14-10-5-12/h7H,1,3H2,2H3.
What are the key properties of 5-isocyanato-4-isocyanatooxy-2-methylpent-1-en-3-one?
5-isocyanato-4-isocyanatooxy-2-methylpent-1-en-3-one has a molecular weight of 196.16 g/mol, XLogP of 0.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyanato-4-isocyanatooxy-2-methylpent-1-en-3-one is sourced from PubChem (CID 19604704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).