1-isocyanatohexane;methyl prop-2-enoate

C11H19NO3 — CID 174510495

IUPAC1-isocyanatohexane;methyl prop-2-enoate
SMILESC=CC(=O)OC.CCCCCCN=C=O
InChIInChI=1S/C7H13NO.C4H6O2/c1-2-3-4-5-6-8-7-9;1-3-4(5)6-2/h2-6H2,1H3;3H,1H2,2H3
InChIKeyWVTGSMJSBAHZJV-UHFFFAOYSA-N
MW213.28 g/mol
LogP2.25
Rot. Bonds6

About 1-isocyanatohexane;methyl prop-2-enoate

1-isocyanatohexane;methyl prop-2-enoate (PubChem CID 174510495) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 1-isocyanatohexane;methyl prop-2-enoate.

Molecular Properties

Compound Name1-isocyanatohexane;methyl prop-2-enoate
PubChem CID174510495
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name1-isocyanatohexane;methyl prop-2-enoate
SMILESC=CC(=O)OC.CCCCCCN=C=O
InChIInChI=1S/C7H13NO.C4H6O2/c1-2-3-4-5-6-8-7-9;1-3-4(5)6-2/h2-6H2,1H3;3H,1H2,2H3
InChIKeyWVTGSMJSBAHZJV-UHFFFAOYSA-N
XLogP2.25
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-carbamoyloxyethyl prop-2-enoate;1-isocyanatohexane
CID 87570156
2-isocyanatoethyl prop-2-enoate;methyl prop-2-enoate
CID 174978491
1-isocyanatodotriacontane
CID 87857577
10-isocyanatodecan-2-yl prop-2-enoate
CID 141427144
(11-isocyanato-2-methylundecyl) prop-2-enoate
CID 175571488
(11-isocyanato-5-prop-2-enoyloxyundecan-3-yl) prop-2-enoate
CID 150764031
docosyl prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid
CID 170852340
bis(methyl prop-2-enoate);propane
CID 160610529
1,6-diisocyanatohexane;[3-prop-2-enoyloxy-2,2-bis[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate
CID 159664397
1-isocyanatopentane;isocyanic acid
CID 88728305
dibutyl hydrogen phosphate;2-isocyanatoethyl prop-2-enoate
CID 174752395
ethyl prop-2-enoate;2-isocyanatoethyl prop-2-enoate
CID 175563767

Frequently Asked Questions

What is the IUPAC name of 1-isocyanatohexane;methyl prop-2-enoate?
The IUPAC name of 1-isocyanatohexane;methyl prop-2-enoate (CID 174510495) is 1-isocyanatohexane;methyl prop-2-enoate.
What is the SMILES notation for 1-isocyanatohexane;methyl prop-2-enoate?
The canonical SMILES for 1-isocyanatohexane;methyl prop-2-enoate is C=CC(=O)OC.CCCCCCN=C=O.
What is the InChIKey of 1-isocyanatohexane;methyl prop-2-enoate?
The InChIKey is WVTGSMJSBAHZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO.C4H6O2/c1-2-3-4-5-6-8-7-9;1-3-4(5)6-2/h2-6H2,1H3;3H,1H2,2H3.
What are the key properties of 1-isocyanatohexane;methyl prop-2-enoate?
1-isocyanatohexane;methyl prop-2-enoate has a molecular weight of 213.28 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanatohexane;methyl prop-2-enoate is sourced from PubChem (CID 174510495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).