2-(2-chloro-4-fluoro-5-isocyanatophenoxy)prop-2-enal

C10H5ClFNO3 — CID 173259546

IUPAC2-(2-chloro-4-fluoro-5-isocyanatophenoxy)prop-2-enal
SMILESC=C(C=O)Oc1cc(N=C=O)c(F)cc1Cl
InChIInChI=1S/C10H5ClFNO3/c1-6(4-14)16-10-3-9(13-5-15)8(12)2-7(10)11/h2-4H,1H2
InChIKeyHJAMJNVGYRWHTO-UHFFFAOYSA-N
MW241.60 g/mol
LogP2.54
Rot. Bonds4

About 2-(2-chloro-4-fluoro-5-isocyanatophenoxy)prop-2-enal

2-(2-chloro-4-fluoro-5-isocyanatophenoxy)prop-2-enal (PubChem CID 173259546) has the molecular formula C10H5ClFNO3 and a molecular weight of 241.60 g/mol. Its IUPAC name is 2-(2-chloro-4-fluoro-5-isocyanatophenoxy)prop-2-enal.

Molecular Properties

Compound Name2-(2-chloro-4-fluoro-5-isocyanatophenoxy)prop-2-enal
PubChem CID173259546
Molecular FormulaC10H5ClFNO3
Molecular Weight241.60 g/mol
Exact Mass240.99
IUPAC Name2-(2-chloro-4-fluoro-5-isocyanatophenoxy)prop-2-enal
SMILESC=C(C=O)Oc1cc(N=C=O)c(F)cc1Cl
InChIInChI=1S/C10H5ClFNO3/c1-6(4-14)16-10-3-9(13-5-15)8(12)2-7(10)11/h2-4H,1H2
InChIKeyHJAMJNVGYRWHTO-UHFFFAOYSA-N
XLogP2.54
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.60
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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-chloro-5-fluoro-4-isothiocyanato-2-methoxybenzene
CID 11031300
(2-chloro-4-fluoro-5-isothiocyanatophenyl) cyclopentyl carbonate
CID 22073143
4-chloro-2-fluoro-5-isocyanatobenzoic acid
CID 169353317
2,4-dichloro-1,3-difluoro-5-isocyanatobenzene
CID 169352506
propan-2-yl 2-(2-chloro-4-fluoro-5-isothiocyanatophenoxy)acetate
CID 22073064
(4-fluoro-3-isocyanatophenyl) acetate
CID 169355152
1,3-dichloro-2-fluoro-5-isocyanatobenzene
CID 19612348
1-chloro-2,3-difluoro-5-isocyanatobenzene
CID 19612345
2-[(2-chloro-5-fluoro-4-isocyanatophenyl)methoxy]-5-fluoropyridine
CID 172564263
1,4-dichloro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-isocyanatobenzene
CID 10926270
5-chloro-4-isocyanato-2-methoxybenzoic acid
CID 169352064
(4-acetyloxyoxolan-3-yl) 2-(2-chloro-4-fluoro-5-isocyanatophenyl)sulfanylacetate
CID 139729458

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluoro-5-isocyanatophenoxy)prop-2-enal?
The IUPAC name of 2-(2-chloro-4-fluoro-5-isocyanatophenoxy)prop-2-enal (CID 173259546) is 2-(2-chloro-4-fluoro-5-isocyanatophenoxy)prop-2-enal.
What is the SMILES notation for 2-(2-chloro-4-fluoro-5-isocyanatophenoxy)prop-2-enal?
The canonical SMILES for 2-(2-chloro-4-fluoro-5-isocyanatophenoxy)prop-2-enal is C=C(C=O)Oc1cc(N=C=O)c(F)cc1Cl.
What is the InChIKey of 2-(2-chloro-4-fluoro-5-isocyanatophenoxy)prop-2-enal?
The InChIKey is HJAMJNVGYRWHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClFNO3/c1-6(4-14)16-10-3-9(13-5-15)8(12)2-7(10)11/h2-4H,1H2.
What are the key properties of 2-(2-chloro-4-fluoro-5-isocyanatophenoxy)prop-2-enal?
2-(2-chloro-4-fluoro-5-isocyanatophenoxy)prop-2-enal has a molecular weight of 241.60 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluoro-5-isocyanatophenoxy)prop-2-enal is sourced from PubChem (CID 173259546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).