(3-cyanophenyl)methyl 2-bromobenzoate

C15H10BrNO2 — CID 7476786

IUPAC(3-cyanophenyl)methyl 2-bromobenzoate
SMILESN#Cc1cccc(COC(=O)c2ccccc2Br)c1
InChIInChI=1S/C15H10BrNO2/c16-14-7-2-1-6-13(14)15(18)19-10-12-5-3-4-11(8-12)9-17/h1-8H,10H2
InChIKeyMTQXHDLDVANEQN-UHFFFAOYSA-N
MW316.15 g/mol
LogP3.68
Rot. Bonds3

About (3-cyanophenyl)methyl 2-bromobenzoate

(3-cyanophenyl)methyl 2-bromobenzoate (PubChem CID 7476786) has the molecular formula C15H10BrNO2 and a molecular weight of 316.15 g/mol. Its IUPAC name is (3-cyanophenyl)methyl 2-bromobenzoate.

Molecular Properties

Compound Name(3-cyanophenyl)methyl 2-bromobenzoate
PubChem CID7476786
Molecular FormulaC15H10BrNO2
Molecular Weight316.15 g/mol
Exact Mass314.99
IUPAC Name(3-cyanophenyl)methyl 2-bromobenzoate
SMILESN#Cc1cccc(COC(=O)c2ccccc2Br)c1
InChIInChI=1S/C15H10BrNO2/c16-14-7-2-1-6-13(14)15(18)19-10-12-5-3-4-11(8-12)9-17/h1-8H,10H2
InChIKeyMTQXHDLDVANEQN-UHFFFAOYSA-N
XLogP3.68
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-cyanophenyl)methyl 2-benzoylbenzoate
CID 7764333
(3-cyanophenyl)methyl 2,5-dimethylbenzoate
CID 8534932
(3-cyanophenyl)methyl 2-chloro-4,5-difluorobenzoate
CID 7382573
(3,4-dichlorophenyl)methyl 2-bromobenzoate
CID 4771233
(3-cyanophenyl)methyl 4-(4-hydroxyphenyl)benzoate
CID 7133515
(3-cyanophenyl)methyl 4-propan-2-ylbenzoate
CID 7969143
(4-chlorophenyl)methyl 2-bromobenzoate
CID 962049
(3-cyanophenyl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 33226134
(3-cyanophenyl)methyl 2-phenylpropanoate
CID 175581307
(3-cyanophenyl)methyl 4-amino-3-fluorobenzoate
CID 62682433
2-bromo-N-[(Z)-[3-[(3-cyanophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 29147164
benzyl 2-cyano-3-methylbenzoate
CID 172648951

Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl)methyl 2-bromobenzoate?
The IUPAC name of (3-cyanophenyl)methyl 2-bromobenzoate (CID 7476786) is (3-cyanophenyl)methyl 2-bromobenzoate.
What is the SMILES notation for (3-cyanophenyl)methyl 2-bromobenzoate?
The canonical SMILES for (3-cyanophenyl)methyl 2-bromobenzoate is N#Cc1cccc(COC(=O)c2ccccc2Br)c1.
What is the InChIKey of (3-cyanophenyl)methyl 2-bromobenzoate?
The InChIKey is MTQXHDLDVANEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrNO2/c16-14-7-2-1-6-13(14)15(18)19-10-12-5-3-4-11(8-12)9-17/h1-8H,10H2.
What are the key properties of (3-cyanophenyl)methyl 2-bromobenzoate?
(3-cyanophenyl)methyl 2-bromobenzoate has a molecular weight of 316.15 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl)methyl 2-bromobenzoate is sourced from PubChem (CID 7476786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).