1,6-diisocyanatohexyl 2-methylprop-2-enoate

C12H16N2O4 — CID 174637472

IUPAC1,6-diisocyanatohexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCCCCN=C=O)N=C=O
InChIInChI=1S/C12H16N2O4/c1-10(2)12(17)18-11(14-9-16)6-4-3-5-7-13-8-15/h11H,1,3-7H2,2H3
InChIKeyNYIDZSXBKKUJKT-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.66
Rot. Bonds9

About 1,6-diisocyanatohexyl 2-methylprop-2-enoate

1,6-diisocyanatohexyl 2-methylprop-2-enoate (PubChem CID 174637472) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 1,6-diisocyanatohexyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1,6-diisocyanatohexyl 2-methylprop-2-enoate
PubChem CID174637472
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name1,6-diisocyanatohexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCCCCN=C=O)N=C=O
InChIInChI=1S/C12H16N2O4/c1-10(2)12(17)18-11(14-9-16)6-4-3-5-7-13-8-15/h11H,1,3-7H2,2H3
InChIKeyNYIDZSXBKKUJKT-UHFFFAOYSA-N
XLogP1.66
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-hydroxyethyl 4,9-diisocyanato-2-methylidenenonanoate
CID 91384616
ethyl (2S)-2,6-diisocyanatohexanoate
CID 71440643
ethyl 2,6-diisocyanatohexanoate
CID 10013919
acetyl 4,9-diisocyanatononanoate
CID 174681384
10-isocyanatodecan-2-yl prop-2-enoate
CID 141427144
[10-methyl-1-(2-methylprop-2-enoyloxy)undecyl] 2-methylprop-2-enoate
CID 140695819
1-isocyanato-23-methyltetracosane
CID 140840712
1,1,5-triisocyanatopentane
CID 134346461
2-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]ethyl 2,6-diisocyanatohexanoate
CID 22892435
6-isocyanato-2-methylhex-1-en-3-one
CID 23105048
(7S)-1,7-diisocyanatoundecane
CID 89383286
1-isocyanatoethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 174742154

Frequently Asked Questions

What is the IUPAC name of 1,6-diisocyanatohexyl 2-methylprop-2-enoate?
The IUPAC name of 1,6-diisocyanatohexyl 2-methylprop-2-enoate (CID 174637472) is 1,6-diisocyanatohexyl 2-methylprop-2-enoate.
What is the SMILES notation for 1,6-diisocyanatohexyl 2-methylprop-2-enoate?
The canonical SMILES for 1,6-diisocyanatohexyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(CCCCCN=C=O)N=C=O.
What is the InChIKey of 1,6-diisocyanatohexyl 2-methylprop-2-enoate?
The InChIKey is NYIDZSXBKKUJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-10(2)12(17)18-11(14-9-16)6-4-3-5-7-13-8-15/h11H,1,3-7H2,2H3.
What are the key properties of 1,6-diisocyanatohexyl 2-methylprop-2-enoate?
1,6-diisocyanatohexyl 2-methylprop-2-enoate has a molecular weight of 252.27 g/mol, XLogP of 1.66, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-diisocyanatohexyl 2-methylprop-2-enoate is sourced from PubChem (CID 174637472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).