prop-2-enyl 5-[5-[(E)-(5-aminotetrazol-1-yl)iminomethyl]furan-2-yl]-2-chlorobenzoate

C16H13ClN6O3 — CID 53206460

IUPACprop-2-enyl 5-[5-[(E)-(5-aminotetrazol-1-yl)iminomethyl]furan-2-yl]-2-chlorobenzoate
SMILESC=CCOC(=O)c1cc(-c2ccc(/C=N/n3nnnc3N)o2)ccc1Cl
InChIInChI=1S/C16H13ClN6O3/c1-2-7-25-15(24)12-8-10(3-5-13(12)17)14-6-4-11(26-14)9-19-23-16(18)20-21-22-23/h2-6,8-9H,1,7H2,(H2,18,20,22)/b19-9+
InChIKeyORRYPJRFIHHPTM-DJKKODMXSA-N
MW372.77 g/mol
LogP2.39
Rot. Bonds6

About prop-2-enyl 5-[5-[(E)-(5-aminotetrazol-1-yl)iminomethyl]furan-2-yl]-2-chlorobenzoate

prop-2-enyl 5-[5-[(E)-(5-aminotetrazol-1-yl)iminomethyl]furan-2-yl]-2-chlorobenzoate (PubChem CID 53206460) has the molecular formula C16H13ClN6O3 and a molecular weight of 372.77 g/mol. Its IUPAC name is prop-2-enyl 5-[5-[(E)-(5-aminotetrazol-1-yl)iminomethyl]furan-2-yl]-2-chlorobenzoate.

Molecular Properties

Compound Nameprop-2-enyl 5-[5-[(E)-(5-aminotetrazol-1-yl)iminomethyl]furan-2-yl]-2-chlorobenzoate
PubChem CID53206460
Molecular FormulaC16H13ClN6O3
Molecular Weight372.77 g/mol
Exact Mass372.07
IUPAC Nameprop-2-enyl 5-[5-[(E)-(5-aminotetrazol-1-yl)iminomethyl]furan-2-yl]-2-chlorobenzoate
SMILESC=CCOC(=O)c1cc(-c2ccc(/C=N/n3nnnc3N)o2)ccc1Cl
InChIInChI=1S/C16H13ClN6O3/c1-2-7-25-15(24)12-8-10(3-5-13(12)17)14-6-4-11(26-14)9-19-23-16(18)20-21-22-23/h2-6,8-9H,1,7H2,(H2,18,20,22)/b19-9+
InChIKeyORRYPJRFIHHPTM-DJKKODMXSA-N
XLogP2.39
TPSA121.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.77
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]tetrazol-5-amine
CID 5341841
prop-2-enyl 5-[5-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate
CID 3146403
1-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]tetrazol-5-amine
CID 23739153
1-[[5-(4-ethoxy-3-nitrophenyl)furan-2-yl]methylideneamino]tetrazol-5-amine
CID 23903667
prop-2-enyl 2-chloro-5-[5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 6737591
ethyl 2-chloro-5-[5-[(Z)-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoate
CID 98160733
1-[(Z)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]tetrazol-5-amine
CID 5392571
prop-2-enyl 2-chloro-5-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
CID 50883825
ethyl 2-chloro-5-[5-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)iminomethyl]furan-2-yl]benzoate
CID 2927930
prop-2-enyl 4-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate
CID 23904704
propan-2-yl 2-chloro-5-[5-[(E)-[(E)-[5-(4-chloro-3-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidenehydrazinylidene]methyl]furan-2-yl]benzoate
CID 50885105
ethyl 5-[5-[(E)-[(2-aminobenzoyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoate
CID 21370945

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 5-[5-[(E)-(5-aminotetrazol-1-yl)iminomethyl]furan-2-yl]-2-chlorobenzoate?
The IUPAC name of prop-2-enyl 5-[5-[(E)-(5-aminotetrazol-1-yl)iminomethyl]furan-2-yl]-2-chlorobenzoate (CID 53206460) is prop-2-enyl 5-[5-[(E)-(5-aminotetrazol-1-yl)iminomethyl]furan-2-yl]-2-chlorobenzoate.
What is the SMILES notation for prop-2-enyl 5-[5-[(E)-(5-aminotetrazol-1-yl)iminomethyl]furan-2-yl]-2-chlorobenzoate?
The canonical SMILES for prop-2-enyl 5-[5-[(E)-(5-aminotetrazol-1-yl)iminomethyl]furan-2-yl]-2-chlorobenzoate is C=CCOC(=O)c1cc(-c2ccc(/C=N/n3nnnc3N)o2)ccc1Cl.
What is the InChIKey of prop-2-enyl 5-[5-[(E)-(5-aminotetrazol-1-yl)iminomethyl]furan-2-yl]-2-chlorobenzoate?
The InChIKey is ORRYPJRFIHHPTM-DJKKODMXSA-N. The full InChI is InChI=1S/C16H13ClN6O3/c1-2-7-25-15(24)12-8-10(3-5-13(12)17)14-6-4-11(26-14)9-19-23-16(18)20-21-22-23/h2-6,8-9H,1,7H2,(H2,18,20,22)/b19-9+.
What are the key properties of prop-2-enyl 5-[5-[(E)-(5-aminotetrazol-1-yl)iminomethyl]furan-2-yl]-2-chlorobenzoate?
prop-2-enyl 5-[5-[(E)-(5-aminotetrazol-1-yl)iminomethyl]furan-2-yl]-2-chlorobenzoate has a molecular weight of 372.77 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 5-[5-[(E)-(5-aminotetrazol-1-yl)iminomethyl]furan-2-yl]-2-chlorobenzoate is sourced from PubChem (CID 53206460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).