3-[(5-chloro-1,3-benzoxazol-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C11H6ClN7O — CID 169345880

IUPAC3-[(5-chloro-1,3-benzoxazol-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1cc2ocnc2cc1Cl)c1nn[nH]n1
InChIInChI=1S/C11H6ClN7O/c12-7-1-9-10(20-5-15-9)2-8(7)14-4-6(3-13)11-16-18-19-17-11/h1-2,4-5,14H,(H,16,17,18,19)
InChIKeyUXWQNJUFAZDISC-UHFFFAOYSA-N
MW287.67 g/mol
LogP1.97
Rot. Bonds3

About 3-[(5-chloro-1,3-benzoxazol-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[(5-chloro-1,3-benzoxazol-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169345880) has the molecular formula C11H6ClN7O and a molecular weight of 287.67 g/mol. Its IUPAC name is 3-[(5-chloro-1,3-benzoxazol-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[(5-chloro-1,3-benzoxazol-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169345880
Molecular FormulaC11H6ClN7O
Molecular Weight287.67 g/mol
Exact Mass287.03
IUPAC Name3-[(5-chloro-1,3-benzoxazol-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1cc2ocnc2cc1Cl)c1nn[nH]n1
InChIInChI=1S/C11H6ClN7O/c12-7-1-9-10(20-5-15-9)2-8(7)14-4-6(3-13)11-16-18-19-17-11/h1-2,4-5,14H,(H,16,17,18,19)
InChIKeyUXWQNJUFAZDISC-UHFFFAOYSA-N
XLogP1.97
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.67
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chloro-5-fluoroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342156
3-(2,3,4,5-tetrachloroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342941
3-(4-chloro-5-fluoro-2-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345427
3-(2-chloro-5-morpholin-4-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346682
4-chloro-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzonitrile
CID 169342242
3-(2-fluoro-5-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342431
3-[2-(1,3-oxazol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346166
3-(4-fluoro-2-iodoanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346952
3-(5-chloro-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342755
3-(3-bromo-5-chloro-2-ethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343406
2-(2H-tetrazol-5-yl)-3-(3,4,5-trifluoroanilino)prop-2-enenitrile
CID 169342350
3-[2-chloro-5-(4-ethoxybenzoyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345826

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-1,3-benzoxazol-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[(5-chloro-1,3-benzoxazol-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169345880) is 3-[(5-chloro-1,3-benzoxazol-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[(5-chloro-1,3-benzoxazol-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[(5-chloro-1,3-benzoxazol-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1cc2ocnc2cc1Cl)c1nn[nH]n1.
What is the InChIKey of 3-[(5-chloro-1,3-benzoxazol-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is UXWQNJUFAZDISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClN7O/c12-7-1-9-10(20-5-15-9)2-8(7)14-4-6(3-13)11-16-18-19-17-11/h1-2,4-5,14H,(H,16,17,18,19).
What are the key properties of 3-[(5-chloro-1,3-benzoxazol-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[(5-chloro-1,3-benzoxazol-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 287.67 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-1,3-benzoxazol-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169345880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).