ethyl (E)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]prop-2-enoate

C12H11ClN4O2 — CID 68805168

IUPACethyl (E)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(Cl)ccc1-c1nn[nH]n1
InChIInChI=1S/C12H11ClN4O2/c1-2-19-11(18)6-3-8-7-9(13)4-5-10(8)12-14-16-17-15-12/h3-7H,2H2,1H3,(H,14,15,16,17)/b6-3+
InChIKeyQXVFQRLRZRXNQY-ZZXKWVIFSA-N
MW278.70 g/mol
LogP2.10
Rot. Bonds4

About ethyl (E)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]prop-2-enoate

ethyl (E)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]prop-2-enoate (PubChem CID 68805168) has the molecular formula C12H11ClN4O2 and a molecular weight of 278.70 g/mol. Its IUPAC name is ethyl (E)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]prop-2-enoate
PubChem CID68805168
Molecular FormulaC12H11ClN4O2
Molecular Weight278.70 g/mol
Exact Mass278.06
IUPAC Nameethyl (E)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(Cl)ccc1-c1nn[nH]n1
InChIInChI=1S/C12H11ClN4O2/c1-2-19-11(18)6-3-8-7-9(13)4-5-10(8)12-14-16-17-15-12/h3-7H,2H2,1H3,(H,14,15,16,17)/b6-3+
InChIKeyQXVFQRLRZRXNQY-ZZXKWVIFSA-N
XLogP2.10
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.70
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-(2-bromo-5-chlorophenyl)prop-2-enoate
CID 139488565
ethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate
CID 11009728
ethyl (E)-3-(5-chloro-2-propoxyphenyl)prop-2-enoate
CID 102538033
ethyl (E)-3-[5-chloro-2-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]prop-2-enoate
CID 56930064
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CID 23510344
ethyl (E)-3-(4-chloro-2-methylsulfanylphenyl)prop-2-enoate
CID 67390768
4-[[(2S)-2-[[(E)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]prop-2-enoyl]amino]-4-methoxy-4-oxobutanoyl]amino]benzoic acid
CID 68720793
ethyl (E)-3-(4-chloro-2-formamidophenyl)prop-2-enoate
CID 23003562
ethyl 3-(4-chloro-2-formamidophenyl)prop-2-enoate
CID 54228260
ethyl 3-(5-chloro-2-hydroxy-3-methylphenyl)prop-2-enoate
CID 169480257
ethyl 3-(5-chloro-3-formyl-2-hydroxyphenyl)prop-2-enoate
CID 169480515
ethyl (E)-3-(2,5,8-trimethylquinolin-4-yl)prop-2-enoate
CID 82580010

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]prop-2-enoate (CID 68805168) is ethyl (E)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]prop-2-enoate is CCOC(=O)/C=C/c1cc(Cl)ccc1-c1nn[nH]n1.
What is the InChIKey of ethyl (E)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]prop-2-enoate?
The InChIKey is QXVFQRLRZRXNQY-ZZXKWVIFSA-N. The full InChI is InChI=1S/C12H11ClN4O2/c1-2-19-11(18)6-3-8-7-9(13)4-5-10(8)12-14-16-17-15-12/h3-7H,2H2,1H3,(H,14,15,16,17)/b6-3+.
What are the key properties of ethyl (E)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]prop-2-enoate?
ethyl (E)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]prop-2-enoate has a molecular weight of 278.70 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 68805168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).