propan-2-yl 2-isocyanatopent-2-enoate

C9H13NO3 — CID 54127888

IUPACpropan-2-yl 2-isocyanatopent-2-enoate
SMILESCCC=C(N=C=O)C(=O)OC(C)C
InChIInChI=1S/C9H13NO3/c1-4-5-8(10-6-11)9(12)13-7(2)3/h5,7H,4H2,1-3H3
InChIKeyNSGJDARRRMJJME-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.57
Rot. Bonds4

About propan-2-yl 2-isocyanatopent-2-enoate

propan-2-yl 2-isocyanatopent-2-enoate (PubChem CID 54127888) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is propan-2-yl 2-isocyanatopent-2-enoate.

Molecular Properties

Compound Namepropan-2-yl 2-isocyanatopent-2-enoate
PubChem CID54127888
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Namepropan-2-yl 2-isocyanatopent-2-enoate
SMILESCCC=C(N=C=O)C(=O)OC(C)C
InChIInChI=1S/C9H13NO3/c1-4-5-8(10-6-11)9(12)13-7(2)3/h5,7H,4H2,1-3H3
InChIKeyNSGJDARRRMJJME-UHFFFAOYSA-N
XLogP1.57
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.57
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

ethyl 3-(dimethylamino)-2-isocyanatoprop-2-enoate
CID 54395864
(Z)-2-propan-2-yloxypent-2-ene
CID 145137792
ethyl (Z)-3-cyclopenta-2,4-dien-1-yl-2-isocyanatoprop-2-enoate
CID 15856076
propan-2-yl 2-[(2,2-dichloroacetyl)amino]pent-2-enoate
CID 86157930
(2S,3S)-2-amino-3-methylpentanoyl isocyanate
CID 141356203
methyl (E)-2-propan-2-ylpent-2-enoate
CID 10441923
propan-2-yl (E)-2-cyano-5-methylhex-2-enoate
CID 6052553
ethyl (2S,3S)-2-isocyanato-3-methylpentanoate
CID 28505664
(1-acetyloxy-2-ethylpent-2-enyl) acetate
CID 123713583
propane;propan-2-yl acetate
CID 23325886
butane;dipropan-2-yl (E)-but-2-enedioate
CID 90185025
ethyl 2-(hydroxymethyl)-3,3-diisocyanatoprop-2-enoate
CID 174530632

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-isocyanatopent-2-enoate?
The IUPAC name of propan-2-yl 2-isocyanatopent-2-enoate (CID 54127888) is propan-2-yl 2-isocyanatopent-2-enoate.
What is the SMILES notation for propan-2-yl 2-isocyanatopent-2-enoate?
The canonical SMILES for propan-2-yl 2-isocyanatopent-2-enoate is CCC=C(N=C=O)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-isocyanatopent-2-enoate?
The InChIKey is NSGJDARRRMJJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-4-5-8(10-6-11)9(12)13-7(2)3/h5,7H,4H2,1-3H3.
What are the key properties of propan-2-yl 2-isocyanatopent-2-enoate?
propan-2-yl 2-isocyanatopent-2-enoate has a molecular weight of 183.21 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-isocyanatopent-2-enoate is sourced from PubChem (CID 54127888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).