N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-2-cyanoacetamide

C16H10ClN3O2 — CID 168522165

IUPACN-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-2-cyanoacetamide
SMILESN#CCC(=O)Nc1cc(-c2nc3ccccc3o2)ccc1Cl
InChIInChI=1S/C16H10ClN3O2/c17-11-6-5-10(9-13(11)19-15(21)7-8-18)16-20-12-3-1-2-4-14(12)22-16/h1-6,9H,7H2,(H,19,21)
InChIKeyXHQGUBNAKAWECC-UHFFFAOYSA-N
MW311.73 g/mol
LogP4.00
Rot. Bonds3

About N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-2-cyanoacetamide

N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-2-cyanoacetamide (PubChem CID 168522165) has the molecular formula C16H10ClN3O2 and a molecular weight of 311.73 g/mol. Its IUPAC name is N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-2-cyanoacetamide.

Molecular Properties

Compound NameN-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-2-cyanoacetamide
PubChem CID168522165
Molecular FormulaC16H10ClN3O2
Molecular Weight311.73 g/mol
Exact Mass311.05
IUPAC NameN-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-2-cyanoacetamide
SMILESN#CCC(=O)Nc1cc(-c2nc3ccccc3o2)ccc1Cl
InChIInChI=1S/C16H10ClN3O2/c17-11-6-5-10(9-13(11)19-15(21)7-8-18)16-20-12-3-1-2-4-14(12)22-16/h1-6,9H,7H2,(H,19,21)
InChIKeyXHQGUBNAKAWECC-UHFFFAOYSA-N
XLogP4.00
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.73
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-chloropropanamide
CID 3129789
N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-2-(4-methoxyphenoxy)acetamide
CID 1160093
N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-1,3-benzodioxole-5-carboxamide
CID 4995674
N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]furan-2-carboxamide
CID 779025
N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-propan-2-yloxybenzamide
CID 3125092
N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 1115186
N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(4-chloro-3-methylphenoxy)acetamide
CID 1364375
3-[5-(1,3-benzoxazol-2-yl)-2-chloroanilino]propane-1,2-diol
CID 168596162
2-cyano-N-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 168522173
N-[[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 2284029
2-[4-(1,3-benzoxazol-2-yl)-2-hydroxyphenyl]acetonitrile
CID 10149217
3,4-dichloro-N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 17110487

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-2-cyanoacetamide?
The IUPAC name of N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-2-cyanoacetamide (CID 168522165) is N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-2-cyanoacetamide.
What is the SMILES notation for N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-2-cyanoacetamide?
The canonical SMILES for N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-2-cyanoacetamide is N#CCC(=O)Nc1cc(-c2nc3ccccc3o2)ccc1Cl.
What is the InChIKey of N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-2-cyanoacetamide?
The InChIKey is XHQGUBNAKAWECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN3O2/c17-11-6-5-10(9-13(11)19-15(21)7-8-18)16-20-12-3-1-2-4-14(12)22-16/h1-6,9H,7H2,(H,19,21).
What are the key properties of N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-2-cyanoacetamide?
N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-2-cyanoacetamide has a molecular weight of 311.73 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-2-cyanoacetamide is sourced from PubChem (CID 168522165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).