[5-(1-isocyanatoethyl)-2-methylphenyl] prop-2-enoate

C13H13NO3 — CID 141494984

IUPAC[5-(1-isocyanatoethyl)-2-methylphenyl] prop-2-enoate
SMILESC=CC(=O)Oc1cc(C(C)N=C=O)ccc1C
InChIInChI=1S/C13H13NO3/c1-4-13(16)17-12-7-11(6-5-9(12)2)10(3)14-8-15/h4-7,10H,1H2,2-3H3
InChIKeyMBNQNUPSYWAVKR-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.48
Rot. Bonds4

About [5-(1-isocyanatoethyl)-2-methylphenyl] prop-2-enoate

[5-(1-isocyanatoethyl)-2-methylphenyl] prop-2-enoate (PubChem CID 141494984) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is [5-(1-isocyanatoethyl)-2-methylphenyl] prop-2-enoate.

Molecular Properties

Compound Name[5-(1-isocyanatoethyl)-2-methylphenyl] prop-2-enoate
PubChem CID141494984
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name[5-(1-isocyanatoethyl)-2-methylphenyl] prop-2-enoate
SMILESC=CC(=O)Oc1cc(C(C)N=C=O)ccc1C
InChIInChI=1S/C13H13NO3/c1-4-13(16)17-12-7-11(6-5-9(12)2)10(3)14-8-15/h4-7,10H,1H2,2-3H3
InChIKeyMBNQNUPSYWAVKR-UHFFFAOYSA-N
XLogP2.48
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.48
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-butan-2-yl-2-methylphenyl) prop-2-enoate
CID 23528168
1-[(2-methyl-5-propan-2-ylphenoxy)carbonylamino]ethyl prop-2-enoate
CID 89069181
[4-[bis(2,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]phenyl] prop-2-enoate
CID 102112166
2-[(1S)-1-isocyanatoethyl]-6-methoxynaphthalene
CID 5492450
(2-methyl-5-propan-2-ylphenyl) hydrogen carbonate
CID 165362768
[4-[[4-[bis(3,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]phenyl]-(3,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]-2,6-dimethylphenyl] prop-2-enoate
CID 163521211
[4-[1-(4-prop-2-enoyloxy-3-prop-1-enylphenyl)ethyl]-2-prop-1-enylphenyl] prop-2-enoate
CID 54142935
[4-[1-[4-prop-2-enoyloxy-3-[(Z)-prop-1-enyl]phenyl]ethyl]-2-[(Z)-prop-1-enyl]phenyl] prop-2-enoate
CID 70505781
[2-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl] prop-2-enoate
CID 118403033
(2-methyl-5-propan-2-ylphenyl) 2-aminoacetate;hydrochloride
CID 140833472
[4-[bis(4-prop-2-enoyloxyphenyl)methyl]phenyl] prop-2-enoate
CID 90224723
1-bromo-4-(1-isocyanatoethyl)benzene
CID 610983

Frequently Asked Questions

What is the IUPAC name of [5-(1-isocyanatoethyl)-2-methylphenyl] prop-2-enoate?
The IUPAC name of [5-(1-isocyanatoethyl)-2-methylphenyl] prop-2-enoate (CID 141494984) is [5-(1-isocyanatoethyl)-2-methylphenyl] prop-2-enoate.
What is the SMILES notation for [5-(1-isocyanatoethyl)-2-methylphenyl] prop-2-enoate?
The canonical SMILES for [5-(1-isocyanatoethyl)-2-methylphenyl] prop-2-enoate is C=CC(=O)Oc1cc(C(C)N=C=O)ccc1C.
What is the InChIKey of [5-(1-isocyanatoethyl)-2-methylphenyl] prop-2-enoate?
The InChIKey is MBNQNUPSYWAVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-4-13(16)17-12-7-11(6-5-9(12)2)10(3)14-8-15/h4-7,10H,1H2,2-3H3.
What are the key properties of [5-(1-isocyanatoethyl)-2-methylphenyl] prop-2-enoate?
[5-(1-isocyanatoethyl)-2-methylphenyl] prop-2-enoate has a molecular weight of 231.25 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1-isocyanatoethyl)-2-methylphenyl] prop-2-enoate is sourced from PubChem (CID 141494984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).