methyl 4-[(3-chloro-4-cyanoanilino)methyl]benzoate

C16H13ClN2O2 — CID 43244757

IUPACmethyl 4-[(3-chloro-4-cyanoanilino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2ccc(C#N)c(Cl)c2)cc1
InChIInChI=1S/C16H13ClN2O2/c1-21-16(20)12-4-2-11(3-5-12)10-19-14-7-6-13(9-18)15(17)8-14/h2-8,19H,10H2,1H3
InChIKeyZDRDONZLIRYWOJ-UHFFFAOYSA-N
MW300.75 g/mol
LogP3.61
Rot. Bonds4

About methyl 4-[(3-chloro-4-cyanoanilino)methyl]benzoate

methyl 4-[(3-chloro-4-cyanoanilino)methyl]benzoate (PubChem CID 43244757) has the molecular formula C16H13ClN2O2 and a molecular weight of 300.75 g/mol. Its IUPAC name is methyl 4-[(3-chloro-4-cyanoanilino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-chloro-4-cyanoanilino)methyl]benzoate
PubChem CID43244757
Molecular FormulaC16H13ClN2O2
Molecular Weight300.75 g/mol
Exact Mass300.07
IUPAC Namemethyl 4-[(3-chloro-4-cyanoanilino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2ccc(C#N)c(Cl)c2)cc1
InChIInChI=1S/C16H13ClN2O2/c1-21-16(20)12-4-2-11(3-5-12)10-19-14-7-6-13(9-18)15(17)8-14/h2-8,19H,10H2,1H3
InChIKeyZDRDONZLIRYWOJ-UHFFFAOYSA-N
XLogP3.61
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(4-bromo-3-chloroanilino)methyl]benzoate
CID 103601527
methyl 5-[(3-chloro-4-cyanoanilino)methyl]furan-3-carboxylate
CID 104608199
methyl 4-[(4-cyanophenyl)methylamino]benzoate
CID 43087792
5-[(3-chloro-4-cyanoanilino)methyl]-2-methoxybenzonitrile
CID 65336304
methyl 4-[(4-chloro-3-methoxyanilino)methyl]benzoate
CID 107272146
methyl 3-[(3-chloro-4-cyanoanilino)methyl]furan-2-carboxylate
CID 43775127
N-[5-[(3-chloro-4-cyanoanilino)methyl]-2-methoxyphenyl]acetamide
CID 133300427
2-chloro-4-[(4-nitrophenyl)methylamino]benzonitrile
CID 43244756
2-chloro-4-[(4-methylsulfanylphenyl)methylamino]benzonitrile
CID 43347931
2-chloro-4-[(3-chloro-4-methylphenyl)methylamino]benzonitrile
CID 106816229
N-[4-[(4-chloro-3-cyanoanilino)methyl]phenyl]acetamide
CID 43686842
4-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorobenzonitrile
CID 83235729

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-chloro-4-cyanoanilino)methyl]benzoate?
The IUPAC name of methyl 4-[(3-chloro-4-cyanoanilino)methyl]benzoate (CID 43244757) is methyl 4-[(3-chloro-4-cyanoanilino)methyl]benzoate.
What is the SMILES notation for methyl 4-[(3-chloro-4-cyanoanilino)methyl]benzoate?
The canonical SMILES for methyl 4-[(3-chloro-4-cyanoanilino)methyl]benzoate is COC(=O)c1ccc(CNc2ccc(C#N)c(Cl)c2)cc1.
What is the InChIKey of methyl 4-[(3-chloro-4-cyanoanilino)methyl]benzoate?
The InChIKey is ZDRDONZLIRYWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2/c1-21-16(20)12-4-2-11(3-5-12)10-19-14-7-6-13(9-18)15(17)8-14/h2-8,19H,10H2,1H3.
What are the key properties of methyl 4-[(3-chloro-4-cyanoanilino)methyl]benzoate?
methyl 4-[(3-chloro-4-cyanoanilino)methyl]benzoate has a molecular weight of 300.75 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-chloro-4-cyanoanilino)methyl]benzoate is sourced from PubChem (CID 43244757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).