ethyl 2-chloro-5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluorobenzoate

C13H10ClFN6O2 — CID 169343691

IUPACethyl 2-chloro-5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluorobenzoate
SMILESCCOC(=O)c1cc(NC=C(C#N)c2nn[nH]n2)c(F)cc1Cl
InChIInChI=1S/C13H10ClFN6O2/c1-2-23-13(22)8-3-11(10(15)4-9(8)14)17-6-7(5-16)12-18-20-21-19-12/h3-4,6,17H,2H2,1H3,(H,18,19,20,21)
InChIKeyGEMAGWSQRFIPMW-UHFFFAOYSA-N
MW336.71 g/mol
LogP2.15
Rot. Bonds5

About ethyl 2-chloro-5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluorobenzoate

ethyl 2-chloro-5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluorobenzoate (PubChem CID 169343691) has the molecular formula C13H10ClFN6O2 and a molecular weight of 336.71 g/mol. Its IUPAC name is ethyl 2-chloro-5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluorobenzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluorobenzoate
PubChem CID169343691
Molecular FormulaC13H10ClFN6O2
Molecular Weight336.71 g/mol
Exact Mass336.05
IUPAC Nameethyl 2-chloro-5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluorobenzoate
SMILESCCOC(=O)c1cc(NC=C(C#N)c2nn[nH]n2)c(F)cc1Cl
InChIInChI=1S/C13H10ClFN6O2/c1-2-23-13(22)8-3-11(10(15)4-9(8)14)17-6-7(5-16)12-18-20-21-19-12/h3-4,6,17H,2H2,1H3,(H,18,19,20,21)
InChIKeyGEMAGWSQRFIPMW-UHFFFAOYSA-N
XLogP2.15
TPSA116.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.71
LogP ≤ 52.15
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-(4-chloro-5-fluoro-2-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345427
methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-fluoro-4-methoxybenzoate
CID 169345882
3-(2-bromo-6-chloro-4-fluoro-3-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343660
3-(2-chloro-5-fluoroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342156
3-(5-chloro-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342755
ethyl 6-chloro-7-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-cyclopropyl-1-oxo-4H-naphthalene-2-carboxylate
CID 169345565
4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-fluoro-N-methylbenzamide
CID 169346501
3-(2-fluoro-5-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342431
3-(2,3,4,5-tetrachloroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342941
3-[2-chloro-5-(4-ethoxybenzoyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345826
2-bromo-5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-methylbenzoic acid
CID 169343368
3-[5-(dimethoxymethyl)-2-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346792

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluorobenzoate?
The IUPAC name of ethyl 2-chloro-5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluorobenzoate (CID 169343691) is ethyl 2-chloro-5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluorobenzoate.
What is the SMILES notation for ethyl 2-chloro-5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluorobenzoate?
The canonical SMILES for ethyl 2-chloro-5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluorobenzoate is CCOC(=O)c1cc(NC=C(C#N)c2nn[nH]n2)c(F)cc1Cl.
What is the InChIKey of ethyl 2-chloro-5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluorobenzoate?
The InChIKey is GEMAGWSQRFIPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN6O2/c1-2-23-13(22)8-3-11(10(15)4-9(8)14)17-6-7(5-16)12-18-20-21-19-12/h3-4,6,17H,2H2,1H3,(H,18,19,20,21).
What are the key properties of ethyl 2-chloro-5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluorobenzoate?
ethyl 2-chloro-5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluorobenzoate has a molecular weight of 336.71 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluorobenzoate is sourced from PubChem (CID 169343691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).