methyl 2-chloro-5-cyanobenzoate

C9H6ClNO2 — CID 16659388

IUPACmethyl 2-chloro-5-cyanobenzoate
SMILESCOC(=O)c1cc(C#N)ccc1Cl
InChIInChI=1S/C9H6ClNO2/c1-13-9(12)7-4-6(5-11)2-3-8(7)10/h2-4H,1H3
InChIKeyRGLQGCVEXOWXEK-UHFFFAOYSA-N
MW195.60 g/mol
LogP2.00
Rot. Bonds1

About methyl 2-chloro-5-cyanobenzoate

methyl 2-chloro-5-cyanobenzoate (PubChem CID 16659388) has the molecular formula C9H6ClNO2 and a molecular weight of 195.60 g/mol. Its IUPAC name is methyl 2-chloro-5-cyanobenzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-cyanobenzoate
PubChem CID16659388
Molecular FormulaC9H6ClNO2
Molecular Weight195.60 g/mol
Exact Mass195.01
IUPAC Namemethyl 2-chloro-5-cyanobenzoate
SMILESCOC(=O)c1cc(C#N)ccc1Cl
InChIInChI=1S/C9H6ClNO2/c1-13-9(12)7-4-6(5-11)2-3-8(7)10/h2-4H,1H3
InChIKeyRGLQGCVEXOWXEK-UHFFFAOYSA-N
XLogP2.00
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.60
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-chloro-5-ethynylbenzoate
CID 86595910
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methyl 5-cyano-2-(trifluoromethyl)benzoate
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methyl 2,5-dichloro-4-cyanobenzoate
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methyl 2-(2-bromopropanoyl)-4-cyanobenzoate
CID 134649290
methyl 2-chloro-5-(4-chlorobut-1-ynyl)benzoate
CID 170468240
ethane;methyl 2-(2-chloro-6-methyl-4-pyridinyl)-5-cyanobenzoate
CID 166556510
methyl 5-cyano-2-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate
CID 23076856
methyl 2-chloro-5-[4-(methylamino)but-1-ynyl]benzoate
CID 170464829
lithium;4-cyano-2-methylbenzoic acid;methyl 4-cyano-2-methylbenzoate;hydroxide;hydrate
CID 158915080
methyl 5-amino-2-chlorobenzoate
CID 5200412
methyl 2-chloro-5-[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl]sulfanylbenzoate
CID 96535611

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-cyanobenzoate?
The IUPAC name of methyl 2-chloro-5-cyanobenzoate (CID 16659388) is methyl 2-chloro-5-cyanobenzoate.
What is the SMILES notation for methyl 2-chloro-5-cyanobenzoate?
The canonical SMILES for methyl 2-chloro-5-cyanobenzoate is COC(=O)c1cc(C#N)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-cyanobenzoate?
The InChIKey is RGLQGCVEXOWXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO2/c1-13-9(12)7-4-6(5-11)2-3-8(7)10/h2-4H,1H3.
What are the key properties of methyl 2-chloro-5-cyanobenzoate?
methyl 2-chloro-5-cyanobenzoate has a molecular weight of 195.60 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-cyanobenzoate is sourced from PubChem (CID 16659388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).