methyl 2-(3-chloro-4-isocyanophenyl)acetate

C10H8ClNO2 — CID 59377384

IUPACmethyl 2-(3-chloro-4-isocyanophenyl)acetate
SMILES[C-]#[N+]c1ccc(CC(=O)OC)cc1Cl
InChIInChI=1S/C10H8ClNO2/c1-12-9-4-3-7(5-8(9)11)6-10(13)14-2/h3-5H,6H2,2H3
InChIKeyLRWQNROUELJKMS-UHFFFAOYSA-N
MW209.63 g/mol
LogP2.61
Rot. Bonds2

About methyl 2-(3-chloro-4-isocyanophenyl)acetate

methyl 2-(3-chloro-4-isocyanophenyl)acetate (PubChem CID 59377384) has the molecular formula C10H8ClNO2 and a molecular weight of 209.63 g/mol. Its IUPAC name is methyl 2-(3-chloro-4-isocyanophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-chloro-4-isocyanophenyl)acetate
PubChem CID59377384
Molecular FormulaC10H8ClNO2
Molecular Weight209.63 g/mol
Exact Mass209.02
IUPAC Namemethyl 2-(3-chloro-4-isocyanophenyl)acetate
SMILES[C-]#[N+]c1ccc(CC(=O)OC)cc1Cl
InChIInChI=1S/C10H8ClNO2/c1-12-9-4-3-7(5-8(9)11)6-10(13)14-2/h3-5H,6H2,2H3
InChIKeyLRWQNROUELJKMS-UHFFFAOYSA-N
XLogP2.61
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.63
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

[2-chloro-4-(2-methoxy-2-oxoethyl)phenyl]boronic acid
CID 59627663
methyl 2-(3-chloro-4-formylphenyl)acetate
CID 59520437
methyl 2-(3,5-dichloro-4-methylphenyl)acetate
CID 121228410
methyl 2-(3-chloro-4-propan-2-ylsulfanylphenyl)acetate
CID 105426799
methyl 2-[4-(2-aminoethoxy)-3-chlorophenyl]acetate
CID 69211137
methyl 2-[7-(2-methoxy-2-oxoethyl)thianthren-2-yl]acetate
CID 19906740
methyl 2-(3-chloro-4-phenylmethoxyphenyl)acetate
CID 561937
methyl 2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]acetate
CID 170755786
methyl 2-[3-chloro-4-(2-sulfanylideneethylsulfanyl)phenyl]acetate
CID 143147341
methyl 2-(3,4-dichlorophenyl)acetate;methyl 2-(3,4-dichlorophenyl)propanoate
CID 160802839
methyl 2-[3-chloro-4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]acetate
CID 12988819
(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63307074

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-chloro-4-isocyanophenyl)acetate?
The IUPAC name of methyl 2-(3-chloro-4-isocyanophenyl)acetate (CID 59377384) is methyl 2-(3-chloro-4-isocyanophenyl)acetate.
What is the SMILES notation for methyl 2-(3-chloro-4-isocyanophenyl)acetate?
The canonical SMILES for methyl 2-(3-chloro-4-isocyanophenyl)acetate is [C-]#[N+]c1ccc(CC(=O)OC)cc1Cl.
What is the InChIKey of methyl 2-(3-chloro-4-isocyanophenyl)acetate?
The InChIKey is LRWQNROUELJKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO2/c1-12-9-4-3-7(5-8(9)11)6-10(13)14-2/h3-5H,6H2,2H3.
What are the key properties of methyl 2-(3-chloro-4-isocyanophenyl)acetate?
methyl 2-(3-chloro-4-isocyanophenyl)acetate has a molecular weight of 209.63 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-chloro-4-isocyanophenyl)acetate is sourced from PubChem (CID 59377384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).