2-[2-[(4-chloro-2-cyanoanilino)methyl]phenyl]acetic acid

C16H13ClN2O2 — CID 81312382

IUPAC2-[2-[(4-chloro-2-cyanoanilino)methyl]phenyl]acetic acid
SMILESN#Cc1cc(Cl)ccc1NCc1ccccc1CC(=O)O
InChIInChI=1S/C16H13ClN2O2/c17-14-5-6-15(13(7-14)9-18)19-10-12-4-2-1-3-11(12)8-16(20)21/h1-7,19H,8,10H2,(H,20,21)
InChIKeyDORBJDDEBAXNQM-UHFFFAOYSA-N
MW300.75 g/mol
LogP3.45
Rot. Bonds5

About 2-[2-[(4-chloro-2-cyanoanilino)methyl]phenyl]acetic acid

2-[2-[(4-chloro-2-cyanoanilino)methyl]phenyl]acetic acid (PubChem CID 81312382) has the molecular formula C16H13ClN2O2 and a molecular weight of 300.75 g/mol. Its IUPAC name is 2-[2-[(4-chloro-2-cyanoanilino)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-chloro-2-cyanoanilino)methyl]phenyl]acetic acid
PubChem CID81312382
Molecular FormulaC16H13ClN2O2
Molecular Weight300.75 g/mol
Exact Mass300.07
IUPAC Name2-[2-[(4-chloro-2-cyanoanilino)methyl]phenyl]acetic acid
SMILESN#Cc1cc(Cl)ccc1NCc1ccccc1CC(=O)O
InChIInChI=1S/C16H13ClN2O2/c17-14-5-6-15(13(7-14)9-18)19-10-12-4-2-1-3-11(12)8-16(20)21/h1-7,19H,8,10H2,(H,20,21)
InChIKeyDORBJDDEBAXNQM-UHFFFAOYSA-N
XLogP3.45
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[(2-cyanoanilino)methyl]phenyl]acetic acid
CID 81317628
2-[(5-chloro-2-cyanoanilino)methyl]benzoic acid
CID 103252963
4-chloro-2-[(2-hydroxyphenyl)methylamino]benzonitrile
CID 43681545
3-(4-chloro-2-cyanoanilino)-2-phenylpropanoic acid
CID 62878312
2-[2-(4-chloro-2-cyanophenoxy)phenyl]acetic acid
CID 80742621
4-[(4-chloro-2-cyanoanilino)methyl]-3-fluorobenzonitrile
CID 63359487
4-[(4-chloro-2-cyanoanilino)methyl]-N-methylbenzamide
CID 133285780
methyl 2-[(5-chloro-2-cyanoanilino)methyl]benzoate
CID 43780521
N-[3-[(4-chloro-2-cyanoanilino)methyl]phenyl]acetamide
CID 133285849
2-[2-[(3-bromo-4-cyanoanilino)methyl]phenyl]acetic acid
CID 107275599
2-[2-[(5-chloro-2-cyanophenoxy)methyl]phenyl]acetic acid
CID 115460814
2-(4-chloro-2-cyanoanilino)-N,N-dimethylacetamide
CID 62492640

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-chloro-2-cyanoanilino)methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[(4-chloro-2-cyanoanilino)methyl]phenyl]acetic acid (CID 81312382) is 2-[2-[(4-chloro-2-cyanoanilino)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(4-chloro-2-cyanoanilino)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(4-chloro-2-cyanoanilino)methyl]phenyl]acetic acid is N#Cc1cc(Cl)ccc1NCc1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-[(4-chloro-2-cyanoanilino)methyl]phenyl]acetic acid?
The InChIKey is DORBJDDEBAXNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2/c17-14-5-6-15(13(7-14)9-18)19-10-12-4-2-1-3-11(12)8-16(20)21/h1-7,19H,8,10H2,(H,20,21).
What are the key properties of 2-[2-[(4-chloro-2-cyanoanilino)methyl]phenyl]acetic acid?
2-[2-[(4-chloro-2-cyanoanilino)methyl]phenyl]acetic acid has a molecular weight of 300.75 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-chloro-2-cyanoanilino)methyl]phenyl]acetic acid is sourced from PubChem (CID 81312382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).