2-[(5-chloro-2-cyanoanilino)methyl]benzoic acid

C15H11ClN2O2 — CID 103252963

IUPAC2-[(5-chloro-2-cyanoanilino)methyl]benzoic acid
SMILESN#Cc1ccc(Cl)cc1NCc1ccccc1C(=O)O
InChIInChI=1S/C15H11ClN2O2/c16-12-6-5-10(8-17)14(7-12)18-9-11-3-1-2-4-13(11)15(19)20/h1-7,18H,9H2,(H,19,20)
InChIKeyCPHRAHXNCCLKAP-UHFFFAOYSA-N
MW286.72 g/mol
LogP3.52
Rot. Bonds4

About 2-[(5-chloro-2-cyanoanilino)methyl]benzoic acid

2-[(5-chloro-2-cyanoanilino)methyl]benzoic acid (PubChem CID 103252963) has the molecular formula C15H11ClN2O2 and a molecular weight of 286.72 g/mol. Its IUPAC name is 2-[(5-chloro-2-cyanoanilino)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(5-chloro-2-cyanoanilino)methyl]benzoic acid
PubChem CID103252963
Molecular FormulaC15H11ClN2O2
Molecular Weight286.72 g/mol
Exact Mass286.05
IUPAC Name2-[(5-chloro-2-cyanoanilino)methyl]benzoic acid
SMILESN#Cc1ccc(Cl)cc1NCc1ccccc1C(=O)O
InChIInChI=1S/C15H11ClN2O2/c16-12-6-5-10(8-17)14(7-12)18-9-11-3-1-2-4-13(11)15(19)20/h1-7,18H,9H2,(H,19,20)
InChIKeyCPHRAHXNCCLKAP-UHFFFAOYSA-N
XLogP3.52
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(5-chloro-2-cyanoanilino)methyl]benzoate
CID 43780521
4-chloro-2-[(2-hydroxyphenyl)methylamino]benzonitrile
CID 43681545
2-(benzylamino)-4-chlorobenzonitrile
CID 43681577
4-chloro-2-[(2,3-dihydroxyphenyl)methylamino]benzonitrile
CID 61319496
2-[2-[(4-chloro-2-cyanoanilino)methyl]phenyl]acetic acid
CID 81312382
2-[(2-cyanophenyl)methylamino]benzoic acid
CID 107935866
2-(5-chloro-2-cyanoanilino)acetic acid
CID 63081728
4-chloro-2-[(2,4-dihydroxyphenyl)methylamino]benzonitrile
CID 43681566
2-[(5-chloro-2-cyanophenoxy)methyl]benzoic acid
CID 114322427
6-[(5-chloro-2-cyanoanilino)methyl]pyridine-2-carboxylic acid
CID 106904725
N-(5-chloro-2-cyanophenyl)-2-(2-chlorophenyl)acetamide
CID 60628654
4-chloro-2-[(2-propan-2-yloxyphenyl)methylamino]benzonitrile
CID 43780520

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-cyanoanilino)methyl]benzoic acid?
The IUPAC name of 2-[(5-chloro-2-cyanoanilino)methyl]benzoic acid (CID 103252963) is 2-[(5-chloro-2-cyanoanilino)methyl]benzoic acid.
What is the SMILES notation for 2-[(5-chloro-2-cyanoanilino)methyl]benzoic acid?
The canonical SMILES for 2-[(5-chloro-2-cyanoanilino)methyl]benzoic acid is N#Cc1ccc(Cl)cc1NCc1ccccc1C(=O)O.
What is the InChIKey of 2-[(5-chloro-2-cyanoanilino)methyl]benzoic acid?
The InChIKey is CPHRAHXNCCLKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O2/c16-12-6-5-10(8-17)14(7-12)18-9-11-3-1-2-4-13(11)15(19)20/h1-7,18H,9H2,(H,19,20).
What are the key properties of 2-[(5-chloro-2-cyanoanilino)methyl]benzoic acid?
2-[(5-chloro-2-cyanoanilino)methyl]benzoic acid has a molecular weight of 286.72 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-cyanoanilino)methyl]benzoic acid is sourced from PubChem (CID 103252963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).