N-[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-cyanoacetamide

C16H9Cl2N3O2 — CID 10154645

IUPACN-[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-cyanoacetamide
SMILESN#CCC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1
InChIInChI=1S/C16H9Cl2N3O2/c17-9-1-4-14-13(7-9)21-16(23-14)11-8-10(2-3-12(11)18)20-15(22)5-6-19/h1-4,7-8H,5H2,(H,20,22)
InChIKeyNPYUCZYMUQVUOU-UHFFFAOYSA-N
MW346.17 g/mol
LogP4.65
Rot. Bonds3

About N-[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-cyanoacetamide

N-[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-cyanoacetamide (PubChem CID 10154645) has the molecular formula C16H9Cl2N3O2 and a molecular weight of 346.17 g/mol. Its IUPAC name is N-[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-cyanoacetamide.

Molecular Properties

Compound NameN-[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-cyanoacetamide
PubChem CID10154645
Molecular FormulaC16H9Cl2N3O2
Molecular Weight346.17 g/mol
Exact Mass345.01
IUPAC NameN-[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-cyanoacetamide
SMILESN#CCC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1
InChIInChI=1S/C16H9Cl2N3O2/c17-9-1-4-14-13(7-9)21-16(23-14)11-8-10(2-3-12(11)18)20-15(22)5-6-19/h1-4,7-8H,5H2,(H,20,22)
InChIKeyNPYUCZYMUQVUOU-UHFFFAOYSA-N
XLogP4.65
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.17
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-cyanoacetamide?
The IUPAC name of N-[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-cyanoacetamide (CID 10154645) is N-[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-cyanoacetamide.
What is the SMILES notation for N-[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-cyanoacetamide?
The canonical SMILES for N-[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-cyanoacetamide is N#CCC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1.
What is the InChIKey of N-[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-cyanoacetamide?
The InChIKey is NPYUCZYMUQVUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2N3O2/c17-9-1-4-14-13(7-9)21-16(23-14)11-8-10(2-3-12(11)18)20-15(22)5-6-19/h1-4,7-8H,5H2,(H,20,22).
What are the key properties of N-[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-cyanoacetamide?
N-[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-cyanoacetamide has a molecular weight of 346.17 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-cyanoacetamide is sourced from PubChem (CID 10154645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).