4-isocyanatobutan-2-yl prop-2-enoate

C8H11NO3 — CID 87301785

IUPAC4-isocyanatobutan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)CCN=C=O
InChIInChI=1S/C8H11NO3/c1-3-8(11)12-7(2)4-5-9-6-10/h3,7H,1,4-5H2,2H3
InChIKeyDQDZPNWFXBCLBO-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.83
Rot. Bonds5

About 4-isocyanatobutan-2-yl prop-2-enoate

4-isocyanatobutan-2-yl prop-2-enoate (PubChem CID 87301785) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 4-isocyanatobutan-2-yl prop-2-enoate.

Molecular Properties

Compound Name4-isocyanatobutan-2-yl prop-2-enoate
PubChem CID87301785
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name4-isocyanatobutan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)CCN=C=O
InChIInChI=1S/C8H11NO3/c1-3-8(11)12-7(2)4-5-9-6-10/h3,7H,1,4-5H2,2H3
InChIKeyDQDZPNWFXBCLBO-UHFFFAOYSA-N
XLogP0.83
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

10-isocyanatodecan-2-yl prop-2-enoate
CID 141427144
butanedioic acid;1-isocyanatopropan-2-yl prop-2-enoate
CID 174749598
(Z)-but-2-enedioic acid;1-isocyanatopropan-2-yl prop-2-enoate
CID 174744640
6-prop-2-enoyloxyheptan-2-yl prop-2-enoate
CID 58537732
5-methylhexan-2-yl prop-2-enoate
CID 151222941
3-prop-2-enoyloxybutyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162118365
(3-isocyanato-2-methyl-1-prop-2-enoyloxypropyl) prop-2-enoate
CID 165178525
4-dihydroxyphosphinothioyloxybutan-2-yl prop-2-enoate
CID 174977844
4-prop-2-enoyloxypentanoic acid
CID 87568780
5-oxohept-6-en-2-yl prop-2-enoate
CID 23534043
(11-isocyanato-5-prop-2-enoyloxyundecan-3-yl) prop-2-enoate
CID 150764031
(11-isocyanato-2-methylundecyl) prop-2-enoate
CID 175571488

Frequently Asked Questions

What is the IUPAC name of 4-isocyanatobutan-2-yl prop-2-enoate?
The IUPAC name of 4-isocyanatobutan-2-yl prop-2-enoate (CID 87301785) is 4-isocyanatobutan-2-yl prop-2-enoate.
What is the SMILES notation for 4-isocyanatobutan-2-yl prop-2-enoate?
The canonical SMILES for 4-isocyanatobutan-2-yl prop-2-enoate is C=CC(=O)OC(C)CCN=C=O.
What is the InChIKey of 4-isocyanatobutan-2-yl prop-2-enoate?
The InChIKey is DQDZPNWFXBCLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-3-8(11)12-7(2)4-5-9-6-10/h3,7H,1,4-5H2,2H3.
What are the key properties of 4-isocyanatobutan-2-yl prop-2-enoate?
4-isocyanatobutan-2-yl prop-2-enoate has a molecular weight of 169.18 g/mol, XLogP of 0.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanatobutan-2-yl prop-2-enoate is sourced from PubChem (CID 87301785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).