cyanomethyl 4-cyanobenzoate

C10H6N2O2 — CID 147259846

IUPACcyanomethyl 4-cyanobenzoate
SMILESN#CCOC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C10H6N2O2/c11-5-6-14-10(13)9-3-1-8(7-12)2-4-9/h1-4H,6H2
InChIKeyCOIRULDHRVNBKV-UHFFFAOYSA-N
MW186.17 g/mol
LogP1.24
Rot. Bonds2

About cyanomethyl 4-cyanobenzoate

cyanomethyl 4-cyanobenzoate (PubChem CID 147259846) has the molecular formula C10H6N2O2 and a molecular weight of 186.17 g/mol. Its IUPAC name is cyanomethyl 4-cyanobenzoate.

Molecular Properties

Compound Namecyanomethyl 4-cyanobenzoate
PubChem CID147259846
Molecular FormulaC10H6N2O2
Molecular Weight186.17 g/mol
Exact Mass186.04
IUPAC Namecyanomethyl 4-cyanobenzoate
SMILESN#CCOC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C10H6N2O2/c11-5-6-14-10(13)9-3-1-8(7-12)2-4-9/h1-4H,6H2
InChIKeyCOIRULDHRVNBKV-UHFFFAOYSA-N
XLogP1.24
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.17
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
cyanomethyl 4-(aminomethyl)benzoate
CID 155382796
ethyl 4-(4-cyanobenzoyl)benzoate
CID 11471481
(4-cyanophenyl)methyl 4-hydroxybenzoate
CID 2465166
carbamoyl 4-cyanobenzoate
CID 174813888
pentyl 4-cyanobenzoate
CID 531615
(4-cyanophenyl)methyl 4-(hydroxymethyl)benzoate
CID 2637507
11-bromoundecyl 4-cyanobenzoate
CID 56605379
(4-cyanophenyl)methyl 4-tert-butylbenzoate
CID 3961953
cyanomethyl 4-acetamidobenzoate
CID 2397740
(4-chlorophenyl)methyl 4-cyanobenzoate
CID 2592542
[2-(4-chlorophenyl)-2-oxoethyl] 4-cyanobenzoate
CID 4576345

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 4-cyanobenzoate?
The IUPAC name of cyanomethyl 4-cyanobenzoate (CID 147259846) is cyanomethyl 4-cyanobenzoate.
What is the SMILES notation for cyanomethyl 4-cyanobenzoate?
The canonical SMILES for cyanomethyl 4-cyanobenzoate is N#CCOC(=O)c1ccc(C#N)cc1.
What is the InChIKey of cyanomethyl 4-cyanobenzoate?
The InChIKey is COIRULDHRVNBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O2/c11-5-6-14-10(13)9-3-1-8(7-12)2-4-9/h1-4H,6H2.
What are the key properties of cyanomethyl 4-cyanobenzoate?
cyanomethyl 4-cyanobenzoate has a molecular weight of 186.17 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 4-cyanobenzoate is sourced from PubChem (CID 147259846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).