3-isocyanatopentan-2-yl prop-2-enoate

C9H13NO3 — CID 57103280

IUPAC3-isocyanatopentan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)C(CC)N=C=O
InChIInChI=1S/C9H13NO3/c1-4-8(10-6-11)7(3)13-9(12)5-2/h5,7-8H,2,4H2,1,3H3
InChIKeyGWBAYHNQEJBONM-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.22
Rot. Bonds5

About 3-isocyanatopentan-2-yl prop-2-enoate

3-isocyanatopentan-2-yl prop-2-enoate (PubChem CID 57103280) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 3-isocyanatopentan-2-yl prop-2-enoate.

Molecular Properties

Compound Name3-isocyanatopentan-2-yl prop-2-enoate
PubChem CID57103280
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name3-isocyanatopentan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)C(CC)N=C=O
InChIInChI=1S/C9H13NO3/c1-4-8(10-6-11)7(3)13-9(12)5-2/h5,7-8H,2,4H2,1,3H3
InChIKeyGWBAYHNQEJBONM-UHFFFAOYSA-N
XLogP1.22
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.22
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

(2-isocyanato-3-methylbutyl) prop-2-enoate
CID 150862263
formic acid;1-isocyanatoethyl prop-2-enoate
CID 175319807
CID 172734708
CID 172734708
(2-isocyanato-3-prop-2-enoyloxyhexan-3-yl) prop-2-enoate
CID 141231791
(3-isocyanato-2-methyl-1-prop-2-enoyloxypropyl) prop-2-enoate
CID 165178525
4-isocyanatobutan-2-yl prop-2-enoate
CID 87301785
[(1S)-1-hydroxypropyl] prop-2-enoate
CID 88739010
3-ethenoxybutan-2-yl prop-2-enoate
CID 141368584
methanol;2-(1-prop-2-enoyloxyethyl)butanedioic acid
CID 174742630
butanedioic acid;1-isocyanatopropan-2-yl prop-2-enoate
CID 174749598
3-isocyanatohexyl prop-2-enoate
CID 88743681
(Z)-but-2-enedioic acid;1-isocyanatopropan-2-yl prop-2-enoate
CID 174744640

Frequently Asked Questions

What is the IUPAC name of 3-isocyanatopentan-2-yl prop-2-enoate?
The IUPAC name of 3-isocyanatopentan-2-yl prop-2-enoate (CID 57103280) is 3-isocyanatopentan-2-yl prop-2-enoate.
What is the SMILES notation for 3-isocyanatopentan-2-yl prop-2-enoate?
The canonical SMILES for 3-isocyanatopentan-2-yl prop-2-enoate is C=CC(=O)OC(C)C(CC)N=C=O.
What is the InChIKey of 3-isocyanatopentan-2-yl prop-2-enoate?
The InChIKey is GWBAYHNQEJBONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-4-8(10-6-11)7(3)13-9(12)5-2/h5,7-8H,2,4H2,1,3H3.
What are the key properties of 3-isocyanatopentan-2-yl prop-2-enoate?
3-isocyanatopentan-2-yl prop-2-enoate has a molecular weight of 183.21 g/mol, XLogP of 1.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanatopentan-2-yl prop-2-enoate is sourced from PubChem (CID 57103280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).