3-(2,6-dichloro-3-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C10H6Cl2N6O — CID 169344006

IUPAC3-(2,6-dichloro-3-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1c(Cl)ccc(O)c1Cl)c1nn[nH]n1
InChIInChI=1S/C10H6Cl2N6O/c11-6-1-2-7(19)8(12)9(6)14-4-5(3-13)10-15-17-18-16-10/h1-2,4,14,19H,(H,15,16,17,18)
InChIKeyIUPDQLFZGAZDHL-UHFFFAOYSA-N
MW297.11 g/mol
LogP2.19
Rot. Bonds3

About 3-(2,6-dichloro-3-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-(2,6-dichloro-3-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169344006) has the molecular formula C10H6Cl2N6O and a molecular weight of 297.11 g/mol. Its IUPAC name is 3-(2,6-dichloro-3-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(2,6-dichloro-3-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169344006
Molecular FormulaC10H6Cl2N6O
Molecular Weight297.11 g/mol
Exact Mass296.00
IUPAC Name3-(2,6-dichloro-3-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1c(Cl)ccc(O)c1Cl)c1nn[nH]n1
InChIInChI=1S/C10H6Cl2N6O/c11-6-1-2-7(19)8(12)9(6)14-4-5(3-13)10-15-17-18-16-10/h1-2,4,14,19H,(H,15,16,17,18)
InChIKeyIUPDQLFZGAZDHL-UHFFFAOYSA-N
XLogP2.19
TPSA110.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.11
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromo-2-fluoro-6-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346711
3-[2-chloro-6-hydroxy-4-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346308
6-chloro-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-methylbenzoic acid
CID 169343904
3-(2,3,4,5-tetrachloroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342941
3-(2-chloro-5-fluoroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342156
3-(2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342304
3-(4-chloro-5-fluoro-2-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345427
3-[3-(3,4-dichlorophenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344292
3-(acridin-9-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342177
3-[6-chloro-2,3-difluoro-4-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343402
2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3,5,6-trifluorobenzene-1,4-dicarbonitrile
CID 169344733
3-(2-fluoro-5-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342431

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichloro-3-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-(2,6-dichloro-3-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169344006) is 3-(2,6-dichloro-3-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(2,6-dichloro-3-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-(2,6-dichloro-3-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1c(Cl)ccc(O)c1Cl)c1nn[nH]n1.
What is the InChIKey of 3-(2,6-dichloro-3-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is IUPDQLFZGAZDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl2N6O/c11-6-1-2-7(19)8(12)9(6)14-4-5(3-13)10-15-17-18-16-10/h1-2,4,14,19H,(H,15,16,17,18).
What are the key properties of 3-(2,6-dichloro-3-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-(2,6-dichloro-3-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 297.11 g/mol, XLogP of 2.19, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichloro-3-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169344006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).