methyl 2,5-dichloro-4-cyanobenzoate

C9H5Cl2NO2 — CID 131028079

IUPACmethyl 2,5-dichloro-4-cyanobenzoate
SMILESCOC(=O)c1cc(Cl)c(C#N)cc1Cl
InChIInChI=1S/C9H5Cl2NO2/c1-14-9(13)6-3-7(10)5(4-12)2-8(6)11/h2-3H,1H3
InChIKeyBYZTWAZVPSHLNX-UHFFFAOYSA-N
MW230.05 g/mol
LogP2.65
Rot. Bonds1

About methyl 2,5-dichloro-4-cyanobenzoate

methyl 2,5-dichloro-4-cyanobenzoate (PubChem CID 131028079) has the molecular formula C9H5Cl2NO2 and a molecular weight of 230.05 g/mol. Its IUPAC name is methyl 2,5-dichloro-4-cyanobenzoate.

Molecular Properties

Compound Namemethyl 2,5-dichloro-4-cyanobenzoate
PubChem CID131028079
Molecular FormulaC9H5Cl2NO2
Molecular Weight230.05 g/mol
Exact Mass228.97
IUPAC Namemethyl 2,5-dichloro-4-cyanobenzoate
SMILESCOC(=O)c1cc(Cl)c(C#N)cc1Cl
InChIInChI=1S/C9H5Cl2NO2/c1-14-9(13)6-3-7(10)5(4-12)2-8(6)11/h2-3H,1H3
InChIKeyBYZTWAZVPSHLNX-UHFFFAOYSA-N
XLogP2.65
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.05
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-chloro-4-cyano-5-iodobenzoate
CID 130927091
methyl 5-chloro-4-cyano-2-ethylbenzoate
CID 134613450
methyl 5-(aminomethyl)-2-chloro-4-cyanobenzoate
CID 131595721
methyl 4-chloro-2-cyano-5-hydroxybenzoate
CID 130778065
methyl 4-chloro-5-cyano-2-(hydroxymethyl)benzoate
CID 131393938
methyl 5-chloro-4-(chloromethyl)-2-cyanobenzoate
CID 131469104
methyl 2-chloro-5-cyanobenzoate
CID 16659388
methyl 5-(bromomethyl)-4-chloro-2-cyanobenzoate
CID 131305925
methyl 4-chloro-2-cyano-5-(trifluoromethyl)benzoate
CID 134646163
methyl 2-chloro-5-cyano-4-(trifluoromethylsulfanyl)benzoate
CID 134646170
4-acetyl-2-chloro-5-methoxybenzonitrile
CID 171002547
methyl 5-bromo-2-chloro-3-cyanobenzoate
CID 130748892

Frequently Asked Questions

What is the IUPAC name of methyl 2,5-dichloro-4-cyanobenzoate?
The IUPAC name of methyl 2,5-dichloro-4-cyanobenzoate (CID 131028079) is methyl 2,5-dichloro-4-cyanobenzoate.
What is the SMILES notation for methyl 2,5-dichloro-4-cyanobenzoate?
The canonical SMILES for methyl 2,5-dichloro-4-cyanobenzoate is COC(=O)c1cc(Cl)c(C#N)cc1Cl.
What is the InChIKey of methyl 2,5-dichloro-4-cyanobenzoate?
The InChIKey is BYZTWAZVPSHLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2NO2/c1-14-9(13)6-3-7(10)5(4-12)2-8(6)11/h2-3H,1H3.
What are the key properties of methyl 2,5-dichloro-4-cyanobenzoate?
methyl 2,5-dichloro-4-cyanobenzoate has a molecular weight of 230.05 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dichloro-4-cyanobenzoate is sourced from PubChem (CID 131028079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).