methyl 3-(5-chloro-2-isocyanophenoxy)prop-2-enoate

C11H8ClNO3 — CID 154632771

IUPACmethyl 3-(5-chloro-2-isocyanophenoxy)prop-2-enoate
SMILES[C-]#[N+]c1ccc(Cl)cc1OC=CC(=O)OC
InChIInChI=1S/C11H8ClNO3/c1-13-9-4-3-8(12)7-10(9)16-6-5-11(14)15-2/h3-7H,2H3
InChIKeyKIRGGGPMVFCTPP-UHFFFAOYSA-N
MW237.64 g/mol
LogP2.96
Rot. Bonds3

About methyl 3-(5-chloro-2-isocyanophenoxy)prop-2-enoate

methyl 3-(5-chloro-2-isocyanophenoxy)prop-2-enoate (PubChem CID 154632771) has the molecular formula C11H8ClNO3 and a molecular weight of 237.64 g/mol. Its IUPAC name is methyl 3-(5-chloro-2-isocyanophenoxy)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(5-chloro-2-isocyanophenoxy)prop-2-enoate
PubChem CID154632771
Molecular FormulaC11H8ClNO3
Molecular Weight237.64 g/mol
Exact Mass237.02
IUPAC Namemethyl 3-(5-chloro-2-isocyanophenoxy)prop-2-enoate
SMILES[C-]#[N+]c1ccc(Cl)cc1OC=CC(=O)OC
InChIInChI=1S/C11H8ClNO3/c1-13-9-4-3-8(12)7-10(9)16-6-5-11(14)15-2/h3-7H,2H3
InChIKeyKIRGGGPMVFCTPP-UHFFFAOYSA-N
XLogP2.96
TPSA39.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.64
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-(4-chloro-2-formylphenoxy)prop-2-enoate
CID 102230344
methyl 5-chloro-2-isocyanobenzoate
CID 2769510
methyl (E)-3-(5-chloro-2-methoxyanilino)prop-2-enoate
CID 103233655
methyl (Z)-3-(2,4-dichloroanilino)prop-2-enoate
CID 134105159
propyl 3-(4-chloro-2-hydroxyphenoxy)prop-2-enoate
CID 70628256
methyl 3-phenoxyprop-2-enoate
CID 74041310
methyl 3-(2-bromo-5-chlorophenyl)prop-2-enoate
CID 169479768
methyl 3-(4-chloro-2-formylphenyl)prop-2-enoate
CID 75631786
methyl 3-(2-amino-4-chlorophenyl)prop-2-enoate
CID 54391756
methyl (E)-3-[4-chloro-2-(trifluoromethyl)anilino]prop-2-enoate
CID 103233172
methyl (E)-4-(5-chloro-2-hydroxyanilino)-4-oxobut-2-enoate
CID 6241799
N-(4-chloro-2-methoxyphenyl)acetamide
CID 593884

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-chloro-2-isocyanophenoxy)prop-2-enoate?
The IUPAC name of methyl 3-(5-chloro-2-isocyanophenoxy)prop-2-enoate (CID 154632771) is methyl 3-(5-chloro-2-isocyanophenoxy)prop-2-enoate.
What is the SMILES notation for methyl 3-(5-chloro-2-isocyanophenoxy)prop-2-enoate?
The canonical SMILES for methyl 3-(5-chloro-2-isocyanophenoxy)prop-2-enoate is [C-]#[N+]c1ccc(Cl)cc1OC=CC(=O)OC.
What is the InChIKey of methyl 3-(5-chloro-2-isocyanophenoxy)prop-2-enoate?
The InChIKey is KIRGGGPMVFCTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO3/c1-13-9-4-3-8(12)7-10(9)16-6-5-11(14)15-2/h3-7H,2H3.
What are the key properties of methyl 3-(5-chloro-2-isocyanophenoxy)prop-2-enoate?
methyl 3-(5-chloro-2-isocyanophenoxy)prop-2-enoate has a molecular weight of 237.64 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-chloro-2-isocyanophenoxy)prop-2-enoate is sourced from PubChem (CID 154632771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).