2-methylhex-2-enoyl isocyanate

C8H11NO2 — CID 174509683

IUPAC2-methylhex-2-enoyl isocyanate
SMILESCCCC=C(C)C(=O)N=C=O
InChIInChI=1S/C8H11NO2/c1-3-4-5-7(2)8(11)9-6-10/h5H,3-4H2,1-2H3
InChIKeyZUCMJHORVLCSIR-UHFFFAOYSA-N
MW153.18 g/mol
LogP1.60
Rot. Bonds3

About 2-methylhex-2-enoyl isocyanate

2-methylhex-2-enoyl isocyanate (PubChem CID 174509683) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 2-methylhex-2-enoyl isocyanate.

Molecular Properties

Compound Name2-methylhex-2-enoyl isocyanate
PubChem CID174509683
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name2-methylhex-2-enoyl isocyanate
SMILESCCCC=C(C)C(=O)N=C=O
InChIInChI=1S/C8H11NO2/c1-3-4-5-7(2)8(11)9-6-10/h5H,3-4H2,1-2H3
InChIKeyZUCMJHORVLCSIR-UHFFFAOYSA-N
XLogP1.60
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

2-methylhex-2-enoic acid;tetrahydrofluoride
CID 174467468
2-methylhex-2-enamide;hydrochloride
CID 141109029
methyl (E)-2-methylhex-2-enoate
CID 5364816
2-methylhex-2-enamide;propan-1-amine
CID 174435970
N-chloro-2-methylhex-2-enamide
CID 140536869
bis(N,N-dimethylmethanamine);2-methylhex-2-enoic acid;hydrochloride
CID 173034398
bis(2-methylhex-2-enoyloxy)alumanyl 2-methylhex-2-enoate
CID 139616676
N-methoxy-2-methylhex-2-enamide
CID 159177287
3-methylnona-3,5-dien-2-one
CID 173004598
(E)-3-iodohept-3-en-2-one
CID 101368269
sulfo (E)-2-methylhex-2-enoate
CID 87119390
carbamoyl 2-methylhex-2-eneperoxoate
CID 173307552

Frequently Asked Questions

What is the IUPAC name of 2-methylhex-2-enoyl isocyanate?
The IUPAC name of 2-methylhex-2-enoyl isocyanate (CID 174509683) is 2-methylhex-2-enoyl isocyanate.
What is the SMILES notation for 2-methylhex-2-enoyl isocyanate?
The canonical SMILES for 2-methylhex-2-enoyl isocyanate is CCCC=C(C)C(=O)N=C=O.
What is the InChIKey of 2-methylhex-2-enoyl isocyanate?
The InChIKey is ZUCMJHORVLCSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-3-4-5-7(2)8(11)9-6-10/h5H,3-4H2,1-2H3.
What are the key properties of 2-methylhex-2-enoyl isocyanate?
2-methylhex-2-enoyl isocyanate has a molecular weight of 153.18 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhex-2-enoyl isocyanate is sourced from PubChem (CID 174509683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).