methyl 2-[(5-chloro-2-cyanoanilino)methyl]benzoate

C16H13ClN2O2 — CID 43780521

IUPACmethyl 2-[(5-chloro-2-cyanoanilino)methyl]benzoate
SMILESCOC(=O)c1ccccc1CNc1cc(Cl)ccc1C#N
InChIInChI=1S/C16H13ClN2O2/c1-21-16(20)14-5-3-2-4-12(14)10-19-15-8-13(17)7-6-11(15)9-18/h2-8,19H,10H2,1H3
InChIKeyOANPEZIJOKQRDY-UHFFFAOYSA-N
MW300.75 g/mol
LogP3.61
Rot. Bonds4

About methyl 2-[(5-chloro-2-cyanoanilino)methyl]benzoate

methyl 2-[(5-chloro-2-cyanoanilino)methyl]benzoate (PubChem CID 43780521) has the molecular formula C16H13ClN2O2 and a molecular weight of 300.75 g/mol. Its IUPAC name is methyl 2-[(5-chloro-2-cyanoanilino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(5-chloro-2-cyanoanilino)methyl]benzoate
PubChem CID43780521
Molecular FormulaC16H13ClN2O2
Molecular Weight300.75 g/mol
Exact Mass300.07
IUPAC Namemethyl 2-[(5-chloro-2-cyanoanilino)methyl]benzoate
SMILESCOC(=O)c1ccccc1CNc1cc(Cl)ccc1C#N
InChIInChI=1S/C16H13ClN2O2/c1-21-16(20)14-5-3-2-4-12(14)10-19-15-8-13(17)7-6-11(15)9-18/h2-8,19H,10H2,1H3
InChIKeyOANPEZIJOKQRDY-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

2-[(5-chloro-2-cyanoanilino)methyl]benzoic acid
CID 103252963
methyl 2-[(5-bromo-2-cyanoanilino)methyl]benzoate
CID 107797425
4-chloro-2-[(2-hydroxyphenyl)methylamino]benzonitrile
CID 43681545
methyl 2-[(4-chloro-3-cyanoanilino)methyl]benzoate
CID 43781729
4-chloro-2-[(2-propan-2-yloxyphenyl)methylamino]benzonitrile
CID 43780520
4-chloro-2-[(5-chloro-2-methoxyphenyl)methylamino]benzonitrile
CID 61036659
4-chloro-2-[(2,3-dihydroxyphenyl)methylamino]benzonitrile
CID 61319496
methyl 2-[(5-chloro-2-fluorophenyl)methylamino]benzoate
CID 114841534
methyl 2-[(2-fluoro-5-methylanilino)methyl]benzoate
CID 43772733
2-[(5-chloro-2-methoxyanilino)methyl]benzonitrile
CID 28578246
2-(benzylamino)-4-chlorobenzonitrile
CID 43681577
4-chloro-2-[(3-ethoxy-2-hydroxyphenyl)methylamino]benzonitrile
CID 43681633

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-chloro-2-cyanoanilino)methyl]benzoate?
The IUPAC name of methyl 2-[(5-chloro-2-cyanoanilino)methyl]benzoate (CID 43780521) is methyl 2-[(5-chloro-2-cyanoanilino)methyl]benzoate.
What is the SMILES notation for methyl 2-[(5-chloro-2-cyanoanilino)methyl]benzoate?
The canonical SMILES for methyl 2-[(5-chloro-2-cyanoanilino)methyl]benzoate is COC(=O)c1ccccc1CNc1cc(Cl)ccc1C#N.
What is the InChIKey of methyl 2-[(5-chloro-2-cyanoanilino)methyl]benzoate?
The InChIKey is OANPEZIJOKQRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2/c1-21-16(20)14-5-3-2-4-12(14)10-19-15-8-13(17)7-6-11(15)9-18/h2-8,19H,10H2,1H3.
What are the key properties of methyl 2-[(5-chloro-2-cyanoanilino)methyl]benzoate?
methyl 2-[(5-chloro-2-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 2-[(5-chloro-2-cyanoanilino)methyl]benzoate is sourced from PubChem (CID 43780521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).