1-[6-[[(Z)-2-[1-(4-bromophenyl)tetrazol-5-yl]ethenyl]amino]-1,3-benzodioxol-5-yl]ethanone

C18H14BrN5O3 — CID 11836085

IUPAC1-[6-[[(Z)-2-[1-(4-bromophenyl)tetrazol-5-yl]ethenyl]amino]-1,3-benzodioxol-5-yl]ethanone
SMILESCC(=O)c1cc2c(cc1N/C=C\c1nnnn1-c1ccc(Br)cc1)OCO2
InChIInChI=1S/C18H14BrN5O3/c1-11(25)14-8-16-17(27-10-26-16)9-15(14)20-7-6-18-21-22-23-24(18)13-4-2-12(19)3-5-13/h2-9,20H,10H2,1H3/b7-6-
InChIKeyBWGMEWKKWLXFIP-SREVYHEPSA-N
MW428.25 g/mol
LogP3.44
Rot. Bonds5

About 1-[6-[[(Z)-2-[1-(4-bromophenyl)tetrazol-5-yl]ethenyl]amino]-1,3-benzodioxol-5-yl]ethanone

1-[6-[[(Z)-2-[1-(4-bromophenyl)tetrazol-5-yl]ethenyl]amino]-1,3-benzodioxol-5-yl]ethanone (PubChem CID 11836085) has the molecular formula C18H14BrN5O3 and a molecular weight of 428.25 g/mol. Its IUPAC name is 1-[6-[[(Z)-2-[1-(4-bromophenyl)tetrazol-5-yl]ethenyl]amino]-1,3-benzodioxol-5-yl]ethanone.

Molecular Properties

Compound Name1-[6-[[(Z)-2-[1-(4-bromophenyl)tetrazol-5-yl]ethenyl]amino]-1,3-benzodioxol-5-yl]ethanone
PubChem CID11836085
Molecular FormulaC18H14BrN5O3
Molecular Weight428.25 g/mol
Exact Mass427.03
IUPAC Name1-[6-[[(Z)-2-[1-(4-bromophenyl)tetrazol-5-yl]ethenyl]amino]-1,3-benzodioxol-5-yl]ethanone
SMILESCC(=O)c1cc2c(cc1N/C=C\c1nnnn1-c1ccc(Br)cc1)OCO2
InChIInChI=1S/C18H14BrN5O3/c1-11(25)14-8-16-17(27-10-26-16)9-15(14)20-7-6-18-21-22-23-24(18)13-4-2-12(19)3-5-13/h2-9,20H,10H2,1H3/b7-6-
InChIKeyBWGMEWKKWLXFIP-SREVYHEPSA-N
XLogP3.44
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.25
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[6-[[(Z)-2-[1-(4-bromophenyl)tetrazol-5-yl]ethenyl]amino]-1,3-benzodioxol-5-yl]ethanone with MolForge

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Related Compounds

4-bromo-N-[(Z)-2-[1-(4-bromophenyl)tetrazol-5-yl]ethenyl]aniline
CID 27125700
N-(6-acetyl-1,3-benzodioxol-5-yl)formamide
CID 12695157
4-bromo-N-[(Z)-2-[1-(4-chlorophenyl)tetrazol-5-yl]ethenyl]aniline
CID 5366938
N-[(Z)-2-[1-(4-bromophenyl)tetrazol-5-yl]ethenyl]-4-chloroaniline
CID 20786906
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-bromobenzenesulfonamide
CID 1448349
2-[2-[1-(4-phenylphenyl)tetrazol-5-yl]ethenylamino]benzoic acid
CID 74520995
methyl 2-[[(Z)-2-[1-(4-chlorophenyl)tetrazol-5-yl]ethenyl]amino]benzoate
CID 10043795
1-[3-[[(E)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]ethenyl]amino]phenyl]ethanone
CID 6031982
[2-[2-[1-(4-chlorophenyl)tetrazol-5-yl]ethenylamino]phenyl]-phenylmethanone
CID 2729156
[2-[[(Z)-2-[1-(4-chlorophenyl)tetrazol-5-yl]ethenyl]amino]phenyl]-phenylmethanone
CID 10363707
[[(6-acetyl-1,3-benzodioxol-5-yl)amino]-phenylmethylidene]-(4-bromophenyl)sulfonylazanium
CID 5049022
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-bromo-2-methylpropanamide
CID 146349803

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[(Z)-2-[1-(4-bromophenyl)tetrazol-5-yl]ethenyl]amino]-1,3-benzodioxol-5-yl]ethanone?
The IUPAC name of 1-[6-[[(Z)-2-[1-(4-bromophenyl)tetrazol-5-yl]ethenyl]amino]-1,3-benzodioxol-5-yl]ethanone (CID 11836085) is 1-[6-[[(Z)-2-[1-(4-bromophenyl)tetrazol-5-yl]ethenyl]amino]-1,3-benzodioxol-5-yl]ethanone.
What is the SMILES notation for 1-[6-[[(Z)-2-[1-(4-bromophenyl)tetrazol-5-yl]ethenyl]amino]-1,3-benzodioxol-5-yl]ethanone?
The canonical SMILES for 1-[6-[[(Z)-2-[1-(4-bromophenyl)tetrazol-5-yl]ethenyl]amino]-1,3-benzodioxol-5-yl]ethanone is CC(=O)c1cc2c(cc1N/C=C\c1nnnn1-c1ccc(Br)cc1)OCO2.
What is the InChIKey of 1-[6-[[(Z)-2-[1-(4-bromophenyl)tetrazol-5-yl]ethenyl]amino]-1,3-benzodioxol-5-yl]ethanone?
The InChIKey is BWGMEWKKWLXFIP-SREVYHEPSA-N. The full InChI is InChI=1S/C18H14BrN5O3/c1-11(25)14-8-16-17(27-10-26-16)9-15(14)20-7-6-18-21-22-23-24(18)13-4-2-12(19)3-5-13/h2-9,20H,10H2,1H3/b7-6-.
What are the key properties of 1-[6-[[(Z)-2-[1-(4-bromophenyl)tetrazol-5-yl]ethenyl]amino]-1,3-benzodioxol-5-yl]ethanone?
1-[6-[[(Z)-2-[1-(4-bromophenyl)tetrazol-5-yl]ethenyl]amino]-1,3-benzodioxol-5-yl]ethanone has a molecular weight of 428.25 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[(Z)-2-[1-(4-bromophenyl)tetrazol-5-yl]ethenyl]amino]-1,3-benzodioxol-5-yl]ethanone is sourced from PubChem (CID 11836085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).