3-(1,3-benzoxazol-2-yl)-4-chloro-N-prop-2-ynylaniline

C16H11ClN2O — CID 142139537

IUPAC3-(1,3-benzoxazol-2-yl)-4-chloro-N-prop-2-ynylaniline
SMILESC#CCNc1ccc(Cl)c(-c2nc3ccccc3o2)c1
InChIInChI=1S/C16H11ClN2O/c1-2-9-18-11-7-8-13(17)12(10-11)16-19-14-5-3-4-6-15(14)20-16/h1,3-8,10,18H,9H2
InChIKeyVDEIGMFLSXCPJJ-UHFFFAOYSA-N
MW282.73 g/mol
LogP4.19
Rot. Bonds3

About 3-(1,3-benzoxazol-2-yl)-4-chloro-N-prop-2-ynylaniline

3-(1,3-benzoxazol-2-yl)-4-chloro-N-prop-2-ynylaniline (PubChem CID 142139537) has the molecular formula C16H11ClN2O and a molecular weight of 282.73 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-yl)-4-chloro-N-prop-2-ynylaniline.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-yl)-4-chloro-N-prop-2-ynylaniline
PubChem CID142139537
Molecular FormulaC16H11ClN2O
Molecular Weight282.73 g/mol
Exact Mass282.06
IUPAC Name3-(1,3-benzoxazol-2-yl)-4-chloro-N-prop-2-ynylaniline
SMILESC#CCNc1ccc(Cl)c(-c2nc3ccccc3o2)c1
InChIInChI=1S/C16H11ClN2O/c1-2-9-18-11-7-8-13(17)12(10-11)16-19-14-5-3-4-6-15(14)20-16/h1,3-8,10,18H,9H2
InChIKeyVDEIGMFLSXCPJJ-UHFFFAOYSA-N
XLogP4.19
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]thiourea
CID 50880019
2-(2-chlorophenyl)-1,3-benzoxazole
CID 3014177
N-[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]-2-(4-chloro-3,5-dimethylphenoxy)acetamide
CID 23741815
N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-methylbenzamide
CID 1139490
N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 4260996
N-[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 3381249
5-chloro-2-(2,5-dichlorophenyl)-1,3-benzoxazole
CID 95911053
N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-bromobenzamide
CID 2279174
2-chloro-N-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 4623545
N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzofuran-2-carboxamide
CID 3124109
2-[5-(1,3-benzoxazol-2-yl)-2,4-dimethylphenyl]-1,3-benzoxazole
CID 102587552
5-bromo-2-(5-bromo-2-chlorophenyl)-1,3-benzoxazole
CID 169336838

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-yl)-4-chloro-N-prop-2-ynylaniline?
The IUPAC name of 3-(1,3-benzoxazol-2-yl)-4-chloro-N-prop-2-ynylaniline (CID 142139537) is 3-(1,3-benzoxazol-2-yl)-4-chloro-N-prop-2-ynylaniline.
What is the SMILES notation for 3-(1,3-benzoxazol-2-yl)-4-chloro-N-prop-2-ynylaniline?
The canonical SMILES for 3-(1,3-benzoxazol-2-yl)-4-chloro-N-prop-2-ynylaniline is C#CCNc1ccc(Cl)c(-c2nc3ccccc3o2)c1.
What is the InChIKey of 3-(1,3-benzoxazol-2-yl)-4-chloro-N-prop-2-ynylaniline?
The InChIKey is VDEIGMFLSXCPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O/c1-2-9-18-11-7-8-13(17)12(10-11)16-19-14-5-3-4-6-15(14)20-16/h1,3-8,10,18H,9H2.
What are the key properties of 3-(1,3-benzoxazol-2-yl)-4-chloro-N-prop-2-ynylaniline?
3-(1,3-benzoxazol-2-yl)-4-chloro-N-prop-2-ynylaniline has a molecular weight of 282.73 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-yl)-4-chloro-N-prop-2-ynylaniline is sourced from PubChem (CID 142139537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).