ethyl 3-[5-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]prop-2-enoate

C15H13BrN6O2 — CID 169342706

IUPACethyl 3-[5-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(Br)ccc1NC=C(C#N)c1nn[nH]n1
InChIInChI=1S/C15H13BrN6O2/c1-2-24-14(23)6-3-10-7-12(16)4-5-13(10)18-9-11(8-17)15-19-21-22-20-15/h3-7,9,18H,2H2,1H3,(H,19,20,21,22)
InChIKeyAEYUZVNVPTUSHI-UHFFFAOYSA-N
MW389.21 g/mol
LogP2.52
Rot. Bonds6

About ethyl 3-[5-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]prop-2-enoate

ethyl 3-[5-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]prop-2-enoate (PubChem CID 169342706) has the molecular formula C15H13BrN6O2 and a molecular weight of 389.21 g/mol. Its IUPAC name is ethyl 3-[5-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[5-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]prop-2-enoate
PubChem CID169342706
Molecular FormulaC15H13BrN6O2
Molecular Weight389.21 g/mol
Exact Mass388.03
IUPAC Nameethyl 3-[5-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(Br)ccc1NC=C(C#N)c1nn[nH]n1
InChIInChI=1S/C15H13BrN6O2/c1-2-24-14(23)6-3-10-7-12(16)4-5-13(10)18-9-11(8-17)15-19-21-22-20-15/h3-7,9,18H,2H2,1H3,(H,19,20,21,22)
InChIKeyAEYUZVNVPTUSHI-UHFFFAOYSA-N
XLogP2.52
TPSA116.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.21
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]prop-2-enoic acid
CID 169342974
3-(4-bromo-2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346655
3-(2-bromo-5-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342240
4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-methylbenzoic acid
CID 169346911
ethyl 3-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-bromophenyl]prop-2-enoate
CID 172976125
2-bromo-5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-methylbenzoic acid
CID 169343368
ethyl 2-chloro-5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluorobenzoate
CID 169343691
3-(3-bromo-5-chloro-2-ethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343406
N-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-methylphenyl]pentanamide
CID 169343117
3-(2-ethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342450
N-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetamide
CID 169342393
3-(4-bromo-2,6-diiodoanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343741

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[5-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]prop-2-enoate (CID 169342706) is ethyl 3-[5-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[5-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[5-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]prop-2-enoate is CCOC(=O)C=Cc1cc(Br)ccc1NC=C(C#N)c1nn[nH]n1.
What is the InChIKey of ethyl 3-[5-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]prop-2-enoate?
The InChIKey is AEYUZVNVPTUSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN6O2/c1-2-24-14(23)6-3-10-7-12(16)4-5-13(10)18-9-11(8-17)15-19-21-22-20-15/h3-7,9,18H,2H2,1H3,(H,19,20,21,22).
What are the key properties of ethyl 3-[5-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]prop-2-enoate?
ethyl 3-[5-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]prop-2-enoate has a molecular weight of 389.21 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 169342706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).